#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007113
loop_
_publ_author_name
'Edwards, K.-L. T.'
'Alcock, N. W.'
'Busch, D. H.'
_publ_section_title
;
 The Monomeric Form of a Cobalt(III) Complex of a Tetraaza Macrocyclic
 Ligand with a Dangling Carboxylate Arm
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              340
_journal_page_last               342
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co Cl2 (C16 H26 N4 O2)]Cl , H2 O'
_chemical_formula_moiety         'C16 H26 Cl2 Co N4 O2 , Cl , H2 O1'
_chemical_formula_sum            'C16 H28 Cl3 Co N4 O3'
_chemical_formula_weight         489.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.585(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3941(5)
_cell_length_b                   10.5320(10)
_cell_length_c                   25.684(2)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2000.0(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11991
_diffrn_reflns_theta_max         '28.74\% (97% complete to 26\%)'
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
' calc w = 1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0996
_refine_ls_wR_factor_obs         0.0866
_reflns_number_observed          3231
_reflns_number_total             4685
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    mu1372.cif
_[local]_cod_data_source_block   kardic
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2000.09(5)
_cod_database_code               2007113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0216(2) 0.0203(2) 0.0209(2) 0.00048(19) 0.00014(17) 0.0022(2)
Cl1 0.0350(5) 0.0343(5) 0.0301(5) 0.0075(4) 0.0081(4) 0.0004(4)
Cl2 0.0260(4) 0.0311(5) 0.0361(5) -0.0053(4) -0.0035(4) 0.0020(4)
Cl3 0.0292(5) 0.0318(5) 0.0332(5) -0.0006(4) -0.0053(4) 0.0025(4)
O001 0.086(3) 0.058(2) 0.089(3) -0.0038(19) -0.024(2) 0.006(2)
O1 0.086(2) 0.0327(16) 0.0348(18) -0.0075(15) -0.0239(17) -0.0008(14)
O2 0.092(2) 0.0402(17) 0.0326(17) 0.0050(16) -0.0220(16) 0.0049(13)
N1 0.0216(14) 0.0226(15) 0.0223(15) -0.0009(11) -0.0024(12) 0.0029(12)
N2 0.0313(16) 0.0218(15) 0.0277(16) -0.0023(12) -0.0034(13) 0.0004(13)
N3 0.0235(15) 0.0247(15) 0.0299(17) 0.0031(12) 0.0007(12) 0.0063(13)
N4 0.0258(15) 0.0266(15) 0.0190(15) -0.0021(12) 0.0009(12) 0.0011(12)
C1 0.0292(19) 0.036(2) 0.027(2) -0.0038(15) -0.0099(15) 0.0031(16)
C2 0.042(2) 0.034(2) 0.024(2) -0.0108(17) -0.0085(17) -0.0007(16)
C3 0.045(2) 0.0215(19) 0.033(2) 0.0005(16) 0.0037(18) -0.0030(16)
C4 0.046(2) 0.0221(19) 0.042(2) 0.0028(16) -0.0014(19) 0.0052(17)
C5 0.037(2) 0.034(2) 0.025(2) -0.0016(17) -0.0069(16) 0.0069(16)
C6 0.037(2) 0.029(2) 0.0169(18) -0.0010(15) -0.0023(15) -0.0023(14)
C7 0.0266(19) 0.031(2) 0.026(2) 0.0075(15) 0.0013(15) -0.0027(15)
C8 0.032(2) 0.0249(18) 0.030(2) 0.0084(15) 0.0006(16) 0.0024(16)
C9 0.0285(19) 0.0288(19) 0.0225(19) 0.0033(15) 0.0022(15) 0.0107(15)
C10 0.0221(17) 0.0279(19) 0.026(2) 0.0017(14) 0.0006(14) 0.0067(15)
C11 0.0260(18) 0.0230(17) 0.0239(19) 0.0021(14) 0.0033(14) 0.0030(14)
C12 0.0222(17) 0.0287(18) 0.0200(17) 0.0008(14) 0.0029(13) 0.0033(15)
C13 0.0284(19) 0.031(2) 0.028(2) -0.0011(15) -0.0002(15) 0.0034(16)
C14 0.0237(18) 0.0256(18) 0.031(2) 0.0017(14) 0.0020(15) 0.0053(15)
C15 0.0317(19) 0.0208(18) 0.031(2) -0.0026(15) 0.0026(15) 0.0008(15)
C16 0.0290(19) 0.0297(19) 0.0210(19) -0.0061(15) -0.0022(14) 0.0021(15)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Co1 0.00813(6) 0.07183(4) 0.137972(17) 0.02093(12) Uani d . 1 Co
Cl1 0.17825(12) 0.00701(8) 0.06944(3) 0.0331(2) Uani d . 1 Cl
Cl2 0.22858(11) 0.21789(8) 0.15544(4) 0.0311(2) Uani d . 1 Cl
Cl3 -0.52403(11) 0.14533(8) -0.21034(3) 0.0314(2) Uani d . 1 Cl
O001 0.0391(5) -0.4899(3) 0.17704(15) 0.0776(11) Uani d . 1 O
O1 -0.4240(4) 0.2773(3) -0.11064(12) 0.0513(9) Uani d . 1 O
H1 -0.454(6) 0.253(4) -0.1394(17) 0.048(14) Uiso d . 1 H
O2 -0.4544(4) 0.4780(3) -0.13505(11) 0.0551(8) Uani d . 1 O
N1 -0.1676(3) 0.1864(2) 0.09708(10) 0.0222(6) Uani d . 1 N
N2 -0.1688(4) -0.0600(2) 0.12352(11) 0.0270(6) Uani d . 1 N
H2C -0.2561 -0.0552 0.1493 0.032 Uiso calc R 1 H
N3 0.1166(4) -0.0535(2) 0.18506(11) 0.0261(6) Uani d . 1 N
H3C 0.2398 -0.0590 0.1785 0.031 Uiso calc R 1 H
N4 -0.1093(3) 0.1379(3) 0.19940(10) 0.0238(6) Uani d . 1 N
H4C -0.0368 0.2056 0.2098 0.029 Uiso calc R 1 H
C1 -0.3141(5) 0.1046(3) 0.07346(14) 0.0307(8) Uani d . 1 C
H1A -0.4266 0.1148 0.0936 0.037 Uiso calc R 1 H
H1B -0.3388 0.1326 0.0373 0.037 Uiso calc R 1 H
C2 -0.2598(5) -0.0322(3) 0.07338(14) 0.0333(9) Uani d . 1 C
H2A -0.3678 -0.0869 0.0690 0.040 Uiso calc R 1 H
H2B -0.1766 -0.0492 0.0442 0.040 Uiso calc R 1 H
C3 -0.0808(5) -0.1848(3) 0.12845(14) 0.0332(9) Uani d . 1 C
H3A -0.0038 -0.2013 0.0979 0.040 Uiso calc R 1 H
H3B -0.1729 -0.2527 0.1306 0.040 Uiso calc R 1 H
C4 0.0327(5) -0.1817(3) 0.17757(15) 0.0366(9) Uani d . 1 C
H4A -0.0439 -0.2020 0.2078 0.044 Uiso calc R 1 H
H4B 0.1290 -0.2467 0.1755 0.044 Uiso calc R 1 H
C5 0.0905(5) -0.0085(4) 0.23989(14) 0.0321(8) Uani d . 1 C
H5A 0.1820 0.0567 0.2489 0.039 Uiso calc R 1 H
H5B 0.1037 -0.0803 0.2645 0.039 Uiso calc R 1 H
C6 -0.0973(5) 0.0470(3) 0.24308(13) 0.0277(8) Uani d . 1 C
H6A -0.1901 -0.0202 0.2394 0.033 Uiso calc R 1 H
H6B -0.1145 0.0909 0.2768 0.033 Uiso calc R 1 H
C7 -0.2841(5) 0.1966(3) 0.18587(13) 0.0278(8) Uani d . 1 C
H7A -0.3251 0.2527 0.2143 0.033 Uiso calc R 1 H
H7B -0.3772 0.1307 0.1796 0.033 Uiso calc R 1 H
C8 -0.2514(5) 0.2720(3) 0.13711(13) 0.0290(8) Uani d . 1 C
H8A -0.1694 0.3440 0.1448 0.035 Uiso calc R 1 H
H8B -0.3672 0.3065 0.1236 0.035 Uiso calc R 1 H
C9 -0.0690(4) 0.2625(3) 0.05697(13) 0.0266(8) Uani d . 1 C
H9A -0.0185 0.2026 0.0312 0.032 Uiso calc R 1 H
H9B 0.0346 0.3047 0.0745 0.032 Uiso calc R 1 H
C10 -0.1744(4) 0.3632(3) 0.02729(13) 0.0252(8) Uani d . 1 C
C11 -0.2500(4) 0.3362(3) -0.02067(13) 0.0243(7) Uani d . 1 C
H11A -0.2511 0.2510 -0.0328 0.029 Uiso calc R 1 H
C12 -0.3251(4) 0.4321(3) -0.05188(13) 0.0236(7) Uani d . 1 C
C13 -0.4066(5) 0.4009(3) -0.10338(14) 0.0292(8) Uani d . 1 C
C14 -0.3232(4) 0.5568(3) -0.03444(14) 0.0267(8) Uani d . 1 C
H14A -0.3715 0.6227 -0.0557 0.032 Uiso calc R 1 H
C15 -0.2504(4) 0.5845(3) 0.01404(14) 0.0278(8) Uani d . 1 C
H15A -0.2503 0.6697 0.0263 0.033 Uiso calc R 1 H
C16 -0.1774(4) 0.4890(3) 0.04508(13) 0.0266(8) Uani d . 1 C
H16A -0.1292 0.5090 0.0785 0.032 Uiso calc R 1 H
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N4 Co1 N2 96.07(12) y
N4 Co1 N3 85.58(11) y
N2 Co1 N3 84.66(11) y
N4 Co1 N1 85.36(11) y
N2 Co1 N1 84.30(11) y
N3 Co1 N1 164.89(11) y
N4 Co1 Cl1 172.75(8) y
N2 Co1 Cl1 90.82(9) y
N3 Co1 Cl1 92.84(9) y
N1 Co1 Cl1 97.60(8) y
N4 Co1 Cl2 85.59(8) y
N2 Co1 Cl2 176.69(9) y
N3 Co1 Cl2 92.62(8) y
N1 Co1 Cl2 98.71(8) y
Cl1 Co1 Cl2 87.42(4) y
H1 O1 C13 118(3) ?
H1 O1 Cl3 9(3) ?
C13 O1 Cl3 126.9(2) ?
C9 N1 C8 110.8(3) ?
C9 N1 C1 112.4(3) ?
C8 N1 C1 108.5(3) ?
C9 N1 Co1 110.85(19) ?
C8 N1 Co1 105.38(19) ?
C1 N1 Co1 108.57(19) ?
C3 N2 C2 116.7(3) ?
C3 N2 Co1 109.0(2) ?
C2 N2 Co1 109.0(2) ?
C4 N3 C5 110.4(3) ?
C4 N3 Co1 111.2(2) ?
C5 N3 Co1 108.2(2) ?
C7 N4 C6 119.8(3) ?
C7 N4 Co1 111.0(2) ?
C6 N4 Co1 111.2(2) ?
C2 C1 N1 111.1(3) ?
N2 C2 C1 108.0(3) ?
N2 C3 C4 107.1(3) ?
N3 C4 C3 110.7(3) ?
N3 C5 C6 107.5(3) ?
N4 C6 C5 104.9(3) ?
N4 C7 C8 105.7(3) ?
C7 C8 N1 108.8(3) ?
N1 C9 C10 117.9(3) ?
C11 C10 C16 118.6(3) ?
C11 C10 C9 120.4(3) ?
C16 C10 C9 120.4(3) ?
C10 C11 C12 121.2(3) ?
C14 C12 C11 119.7(3) ?
C14 C12 C13 120.0(3) ?
C11 C12 C13 120.3(3) ?
O2 C13 O1 122.9(3) ?
O2 C13 C12 124.6(3) ?
O1 C13 C12 112.5(3) ?
C15 C14 C12 119.5(3) ?
C14 C15 C16 120.6(3) ?
C15 C16 C10 120.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N4 1.938(3) y
Co1 N2 1.941(3) y
Co1 N3 1.956(3) y
Co1 N1 2.054(3) y
Co1 Cl1 2.2786(10) y
Co1 Cl2 2.2826(9) y
Cl3 O1 3.000(3) y
O1 H1 0.81(4) ?
O1 C13 1.321(4) ?
O2 C13 1.201(4) ?
N1 C9 1.500(4) ?
N1 C8 1.506(4) ?
N1 C1 1.507(4) ?
N2 C3 1.471(4) ?
N2 C2 1.476(4) ?
N3 C4 1.497(4) ?
N3 C5 1.500(4) ?
N4 C7 1.471(4) ?
N4 C6 1.476(4) ?
C1 C2 1.496(5) ?
C3 C4 1.509(5) ?
C5 C6 1.510(5) ?
C7 C8 1.505(5) ?
C9 C10 1.517(4) ?
C10 C11 1.377(5) ?
C10 C16 1.401(5) ?
C11 C12 1.401(4) ?
C12 C14 1.388(5) ?
C12 C13 1.485(5) ?
C14 C15 1.383(5) ?
C15 C16 1.390(5) ?