#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100884
loop_
_publ_author_name
'Roesky, Peter W.'
'Panda, Tarun K.; Zulys, A.; Gamer, Michael T. '
_journal_paper_doi               10.1021/om0491138
_chemical_formula_sum            'C41.5 H52 Er N2 P2 Si2'
_chemical_formula_weight         864.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.345(4)
_cell_angle_beta                 92.875(4)
_cell_angle_gamma                98.921(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3791(17)
_cell_length_b                   9.4895(17)
_cell_length_c                   22.693(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1988.3(6)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24365
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.746431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             882
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          0.09
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         11911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                10569
_reflns_number_total             11911
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'C41.50 H52 Er N2 P2 Si2'
_cod_database_code               1100884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.537141(11) 0.779060(11) 0.743660(4) 0.01756(3) Uani 1 1 d . . .
P1 P 0.77123(6) 0.88363(6) 0.65945(2) 0.01652(10) Uani 1 1 d . . .
P2 P 0.82992(6) 0.95321(6) 0.79434(2) 0.01636(10) Uani 1 1 d . . .
Si1 Si 0.51069(8) 1.04487(8) 0.63908(3) 0.02373(13) Uani 1 1 d . . .
Si2 Si 0.61555(7) 1.03524(8) 0.87702(3) 0.02207(13) Uani 1 1 d . . .
N1 N 0.6118(2) 0.9205(2) 0.66341(8) 0.0192(4) Uani 1 1 d . . .
N2 N 0.6659(2) 0.9586(2) 0.81129(8) 0.0175(3) Uani 1 1 d . . .
C1 C 0.5262(3) 0.5092(3) 0.72361(14) 0.0349(6) Uani 1 1 d . . .
H1 H 0.5958 0.4531 0.7107 0.042 Uiso 1 1 calc R . .
C2 C 0.4413(3) 0.5483(3) 0.67633(13) 0.0367(6) Uani 1 1 d . . .
H2 H 0.4610 0.5056 0.6393 0.044 Uiso 1 1 calc R . .
C3 C 0.3345(3) 0.6356(3) 0.67104(13) 0.0376(7) Uani 1 1 d . . .
H3 H 0.2978 0.6367 0.6313 0.045 Uiso 1 1 calc R . .
C4 C 0.2684(3) 0.7218(3) 0.71021(16) 0.0394(7) Uani 1 1 d . . .
H4 H 0.2056 0.7755 0.6904 0.047 Uiso 1 1 calc R . .
C5 C 0.2739(3) 0.7471(3) 0.77201(16) 0.0409(7) Uani 1 1 d . . .
H5 H 0.2127 0.8126 0.7846 0.049 Uiso 1 1 calc R . .
C6 C 0.3497(3) 0.6968(3) 0.81928(14) 0.0405(7) Uani 1 1 d . . .
H6 H 0.3222 0.7310 0.8565 0.049 Uiso 1 1 calc R . .
C7 C 0.4558(4) 0.6089(3) 0.82524(13) 0.0415(7) Uani 1 1 d . . .
H7 H 0.4824 0.5972 0.8654 0.050 Uiso 1 1 calc R . .
C8 C 0.5325(3) 0.5334(3) 0.78535(14) 0.0382(7) Uani 1 1 d . . .
H8 H 0.6044 0.4892 0.8047 0.046 Uiso 1 1 calc R . .
C9 C 0.8277(2) 0.8429(2) 0.72967(9) 0.0176(4) Uani 1 1 d . . .
H9 H 0.8842 0.7620 0.7318 0.021 Uiso 1 1 calc R . .
C10 C 0.7803(3) 0.7237(2) 0.61244(10) 0.0209(4) Uani 1 1 d . . .
C11 C 0.8972(3) 0.6503(3) 0.61839(12) 0.0318(6) Uani 1 1 d . . .
H11 H 0.9704 0.6808 0.6489 0.038 Uiso 1 1 calc R . .
C12 C 0.9082(4) 0.5332(3) 0.58029(14) 0.0420(7) Uani 1 1 d . . .
H12 H 0.9878 0.4832 0.5851 0.050 Uiso 1 1 calc R . .
C13 C 0.8043(4) 0.4899(3) 0.53575(14) 0.0413(7) Uani 1 1 d . . .
H13 H 0.8120 0.4098 0.5096 0.050 Uiso 1 1 calc R . .
C14 C 0.6889(3) 0.5614(4) 0.52855(13) 0.0417(7) Uani 1 1 d . . .
H14 H 0.6180 0.5314 0.4971 0.050 Uiso 1 1 calc R . .
C15 C 0.6751(3) 0.6777(3) 0.56700(11) 0.0313(6) Uani 1 1 d . . .
H15 H 0.5939 0.7257 0.5622 0.038 Uiso 1 1 calc R . .
C16 C 0.8889(2) 1.0140(2) 0.62113(10) 0.0201(4) Uani 1 1 d . . .
C17 C 0.8509(3) 1.0322(3) 0.56177(11) 0.0286(5) Uani 1 1 d . . .
H17 H 0.7666 0.9760 0.5428 0.034 Uiso 1 1 calc R . .
C18 C 0.9354(3) 1.1315(3) 0.53062(12) 0.0337(6) Uani 1 1 d . . .
H18 H 0.9087 1.1435 0.4905 0.040 Uiso 1 1 calc R . .
C19 C 1.0577(3) 1.2126(3) 0.55774(13) 0.0338(6) Uani 1 1 d . . .
H19 H 1.1150 1.2814 0.5364 0.041 Uiso 1 1 calc R . .
C20 C 1.0978(3) 1.1948(3) 0.61568(14) 0.0357(6) Uani 1 1 d . . .
H20 H 1.1824 1.2513 0.6342 0.043 Uiso 1 1 calc R . .
C21 C 1.0144(3) 1.0941(3) 0.64724(11) 0.0278(5) Uani 1 1 d . . .
H21 H 1.0439 1.0803 0.6869 0.033 Uiso 1 1 calc R . .
C22 C 0.9301(2) 0.8706(3) 0.85001(10) 0.0208(4) Uani 1 1 d . . .
C23 C 0.9138(3) 0.7223(3) 0.84862(11) 0.0277(5) Uani 1 1 d . . .
H23 H 0.8597 0.6669 0.8165 0.033 Uiso 1 1 calc R . .
C24 C 0.9754(3) 0.6541(3) 0.89354(13) 0.0373(6) Uani 1 1 d . . .
H24 H 0.9642 0.5527 0.8917 0.045 Uiso 1 1 calc R . .
C25 C 1.0532(3) 0.7337(4) 0.94099(12) 0.0407(7) Uani 1 1 d . . .
H25 H 1.0948 0.6870 0.9719 0.049 Uiso 1 1 calc R . .
C26 C 1.0702(3) 0.8808(4) 0.94330(12) 0.0392(7) Uani 1 1 d . . .
H26 H 1.1236 0.9355 0.9758 0.047 Uiso 1 1 calc R . .
C27 C 1.0090(3) 0.9496(3) 0.89796(11) 0.0295(5) Uani 1 1 d . . .
H27 H 1.0213 1.0511 0.8998 0.035 Uiso 1 1 calc R . .
C28 C 0.9247(2) 1.1321(2) 0.78746(11) 0.0221(4) Uani 1 1 d . . .
C29 C 1.0758(3) 1.1691(3) 0.79592(12) 0.0291(5) Uani 1 1 d . . .
H29 H 1.1319 1.1015 0.8100 0.035 Uiso 1 1 calc R . .
C30 C 1.1427(3) 1.3040(3) 0.78369(14) 0.0376(6) Uani 1 1 d . . .
H30 H 1.2446 1.3289 0.7902 0.045 Uiso 1 1 calc R . .
C31 C 1.0634(3) 1.4021(3) 0.76227(16) 0.0426(7) Uani 1 1 d . . .
H31 H 1.1104 1.4940 0.7537 0.051 Uiso 1 1 calc R . .
C32 C 0.9136(3) 1.3662(3) 0.75318(15) 0.0371(6) Uani 1 1 d . . .
H32 H 0.8585 1.4335 0.7381 0.045 Uiso 1 1 calc R . .
C33 C 0.8451(3) 1.2322(3) 0.76609(12) 0.0273(5) Uani 1 1 d . . .
H33 H 0.7430 1.2086 0.7603 0.033 Uiso 1 1 calc R . .
C34 C 0.3778(4) 0.9632(4) 0.57772(12) 0.0423(7) Uani 1 1 d . . .
H34A H 0.4298 0.9338 0.5439 0.064 Uiso 1 1 calc R . .
H34B H 0.3175 1.0335 0.5658 0.064 Uiso 1 1 calc R . .
H34C H 0.3164 0.8796 0.5913 0.064 Uiso 1 1 calc R . .
C35 C 0.6129(4) 1.2115(3) 0.61291(14) 0.0401(7) Uani 1 1 d . . .
H35A H 0.6966 1.2461 0.6404 0.060 Uiso 1 1 calc R . .
H35B H 0.5499 1.2846 0.6111 0.060 Uiso 1 1 calc R . .
H35C H 0.6460 1.1914 0.5735 0.060 Uiso 1 1 calc R . .
C36 C 0.4120(3) 1.1021(3) 0.70374(11) 0.0289(5) Uani 1 1 d . . .
H36A H 0.3379 1.0230 0.7129 0.043 Uiso 1 1 calc R . .
H36B H 0.3660 1.1844 0.6941 0.043 Uiso 1 1 calc R . .
H36C H 0.4805 1.1287 0.7381 0.043 Uiso 1 1 calc R . .
C37 C 0.6183(3) 0.9087(3) 0.93701(11) 0.0356(6) Uani 1 1 d . . .
H37A H 0.5407 0.8271 0.9284 0.053 Uiso 1 1 calc R . .
H37B H 0.6039 0.9579 0.9749 0.053 Uiso 1 1 calc R . .
H37C H 0.7118 0.8747 0.9392 0.053 Uiso 1 1 calc R . .
C38 C 0.4305(3) 1.0814(3) 0.86673(12) 0.0324(6) Uani 1 1 d . . .
H38A H 0.4328 1.1613 0.8411 0.049 Uiso 1 1 calc R . .
H38B H 0.3965 1.1089 0.9052 0.049 Uiso 1 1 calc R . .
H38C H 0.3648 0.9982 0.8484 0.049 Uiso 1 1 calc R . .
C39 C 0.7349(3) 1.2055(3) 0.90469(12) 0.0344(6) Uani 1 1 d . . .
H39A H 0.8351 1.1885 0.9094 0.052 Uiso 1 1 calc R . .
H39B H 0.7036 1.2387 0.9429 0.052 Uiso 1 1 calc R . .
H39C H 0.7284 1.2783 0.8762 0.052 Uiso 1 1 calc R . .
C100 C 0.2434(7) 0.3799(7) 0.9493(3) 0.0735(16) Uiso 0.75 1 d P . .
C101 C 0.3083(9) 0.4693(9) 0.9802(4) 0.090(2) Uiso 0.75 1 d P . .
C102 C 0.4291(8) 0.4136(8) 0.9676(3) 0.0490(16) Uiso 0.50 1 d P . .
C103 C 0.5199(8) 0.5322(7) 1.0067(3) 0.0415(14) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er 0.01494(5) 0.01770(5) 0.01834(5) 0.00095(3) 0.00134(3) -0.00276(3)
P1 0.0167(3) 0.0168(3) 0.0161(2) 0.00099(19) 0.00299(19) 0.0021(2)
P2 0.0131(2) 0.0171(3) 0.0180(2) -0.00085(19) 0.00010(18) 0.00039(19)
Si1 0.0278(3) 0.0278(3) 0.0185(3) 0.0045(2) 0.0032(2) 0.0118(3)
Si2 0.0198(3) 0.0284(3) 0.0179(3) -0.0035(2) 0.0017(2) 0.0051(3)
N1 0.0172(9) 0.0212(9) 0.0199(8) 0.0030(7) 0.0034(7) 0.0046(7)
N2 0.0148(8) 0.0198(9) 0.0173(8) -0.0014(7) 0.0010(6) 0.0012(7)
C1 0.0305(14) 0.0200(12) 0.0529(17) -0.0024(11) 0.0078(12) -0.0008(10)
C2 0.0446(17) 0.0248(13) 0.0347(14) -0.0086(11) 0.0071(12) -0.0113(12)
C3 0.0368(15) 0.0328(15) 0.0357(14) 0.0024(11) -0.0130(12) -0.0134(12)
C4 0.0187(12) 0.0306(14) 0.065(2) 0.0063(13) -0.0100(12) -0.0062(10)
C5 0.0199(12) 0.0262(14) 0.074(2) -0.0048(14) 0.0175(13) -0.0052(10)
C6 0.0404(16) 0.0358(16) 0.0396(15) -0.0043(12) 0.0209(13) -0.0156(13)
C7 0.0534(19) 0.0353(16) 0.0291(13) 0.0133(11) 0.0019(12) -0.0177(14)
C8 0.0376(15) 0.0229(13) 0.0517(17) 0.0134(12) -0.0056(13) -0.0038(11)
C9 0.0183(10) 0.0161(10) 0.0185(9) 0.0012(7) 0.0015(7) 0.0026(8)
C10 0.0223(11) 0.0201(11) 0.0190(10) -0.0001(8) 0.0057(8) -0.0009(8)
C11 0.0376(15) 0.0284(13) 0.0312(13) -0.0028(10) 0.0023(11) 0.0124(11)
C12 0.061(2) 0.0306(15) 0.0390(16) 0.0007(12) 0.0142(14) 0.0197(14)
C13 0.060(2) 0.0231(13) 0.0388(15) -0.0067(11) 0.0241(14) -0.0025(13)
C14 0.0401(16) 0.0462(18) 0.0302(13) -0.0149(12) 0.0110(12) -0.0161(14)
C15 0.0245(12) 0.0399(15) 0.0268(12) -0.0070(11) 0.0050(10) -0.0006(11)
C16 0.0224(11) 0.0179(10) 0.0214(10) 0.0027(8) 0.0090(8) 0.0050(8)
C17 0.0334(14) 0.0301(13) 0.0225(11) 0.0046(9) 0.0057(10) 0.0035(11)
C18 0.0436(16) 0.0356(15) 0.0269(12) 0.0123(11) 0.0140(11) 0.0140(12)
C19 0.0340(14) 0.0276(13) 0.0447(15) 0.0156(11) 0.0228(12) 0.0087(11)
C20 0.0245(13) 0.0348(15) 0.0476(16) 0.0112(12) 0.0101(11) -0.0018(11)
C21 0.0213(11) 0.0329(13) 0.0295(12) 0.0071(10) 0.0050(9) 0.0023(10)
C22 0.0165(10) 0.0272(12) 0.0187(10) -0.0014(8) -0.0009(8) 0.0053(9)
C23 0.0325(13) 0.0291(13) 0.0218(11) 0.0026(9) -0.0034(9) 0.0068(10)
C24 0.0472(17) 0.0361(15) 0.0310(13) 0.0077(11) -0.0036(12) 0.0141(13)
C25 0.0432(17) 0.058(2) 0.0255(13) 0.0052(12) -0.0069(11) 0.0234(15)
C26 0.0335(15) 0.059(2) 0.0250(12) -0.0065(12) -0.0107(11) 0.0158(14)
C27 0.0255(12) 0.0354(14) 0.0268(12) -0.0074(10) -0.0051(9) 0.0080(11)
C28 0.0184(10) 0.0172(10) 0.0285(11) -0.0051(8) 0.0037(8) -0.0026(8)
C29 0.0163(11) 0.0285(13) 0.0397(14) -0.0045(10) 0.0016(9) -0.0025(9)
C30 0.0226(13) 0.0316(15) 0.0530(17) -0.0081(12) 0.0065(11) -0.0109(11)
C31 0.0392(16) 0.0232(14) 0.061(2) -0.0013(13) 0.0125(14) -0.0105(12)
C32 0.0342(15) 0.0215(13) 0.0551(18) 0.0038(12) 0.0075(13) 0.0007(11)
C33 0.0216(11) 0.0205(11) 0.0387(13) 0.0003(10) 0.0043(10) -0.0004(9)
C34 0.0495(18) 0.0550(19) 0.0260(13) -0.0009(12) -0.0115(12) 0.0251(15)
C35 0.060(2) 0.0290(14) 0.0379(15) 0.0126(12) 0.0218(14) 0.0177(14)
C36 0.0279(13) 0.0352(14) 0.0266(11) 0.0035(10) 0.0050(9) 0.0126(11)
C37 0.0423(16) 0.0453(17) 0.0204(11) 0.0036(11) 0.0049(10) 0.0093(13)
C38 0.0236(12) 0.0443(16) 0.0300(12) -0.0064(11) 0.0028(10) 0.0109(11)
C39 0.0323(14) 0.0369(15) 0.0319(13) -0.0157(11) -0.0016(11) 0.0068(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'