#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060215.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_4060215 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_name_common 'manganese(II) formate dioxane solvate' _chemical_formula_sum 'C3.33 H4.67 Mn O4.67' _chemical_formula_weight 174.35 _symmetry_cell_setting 'monoclinic' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M P2(1)/n 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' _cell_length_a 11.715(2) _cell_length_b 10.248(2) _cell_length_c 15.159(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.81(2) _cell_angle_gamma 90.00 _cell_volume 1819.0(7) _cell_formula_units_Z 12 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'polyhedra' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max '0.3' _exptl_crystal_size_mid '0.2' _exptl_crystal_size_min '0.2' _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.910 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_absorpt_coefficient_mu 2.120 _exptl_absorpt_correction_type 'semi-empirical' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'T_min/T_max = 0.084121' _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART CCD' _diffrn_measurement_method 'omega-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10840 _diffrn_reflns_av_R_equivalents 0.0564 _diffrn_reflns_av_sigmaI/netI 0.0737 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 28.30 _reflns_number_total 4370 _reflns_number_gt 3731 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+4.0229P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4370 _refine_ls_number_parameters 247 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1303 _refine_ls_wR_factor_gt 0.1242 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.112 _refine_ls_shift/su_mean 0.007 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 Mn1 Mn 0.75691(4) 0.07694(5) 0.13214(3) 0.01759(14) Uani 1 1 d . . . Mn2 Mn 0.76155(5) 0.38794(5) 0.19035(3) 0.02043(14) Uani 1 1 d . . . Mn3 Mn 0.5000 0.0000 0.0000 0.02288(18) Uani 1 2 d S . . Mn4 Mn 1.0000 0.0000 0.0000 0.02418(19) Uani 1 2 d S . . O1 O 0.8504(2) -0.0845(2) 0.19504(16) 0.0246(5) Uani 1 1 d . . . O1D O 0.1739(6) 0.6026(8) 0.1527(9) 0.199(5) Uani 1 1 d . . . O2 O 0.6276(2) -0.0118(2) 0.21471(16) 0.0240(5) Uani 1 1 d . . . O2D O 0.3923(7) 0.5228(9) 0.1567(10) 0.190(5) Uani 1 1 d . . . O3 O 0.8061(2) 0.1955(2) 0.24953(15) 0.0244(5) Uani 1 1 d . . . O4 O 0.6875(2) -0.0254(3) 0.01941(16) 0.0257(5) Uani 1 1 d . . . O5 O 0.6560(2) 0.2554(2) 0.11025(15) 0.0240(5) Uani 1 1 d . . . O6 O 0.6933(3) 0.5614(3) 0.13431(17) 0.0314(6) Uani 1 1 d . . . O7 O 0.9020(2) 0.1554(2) 0.06488(16) 0.0259(5) Uani 1 1 d . . . O8 O 0.5148(3) 0.2088(3) 0.0130(2) 0.0374(7) Uani 1 1 d . . . O9 O 0.8982(2) 0.3662(3) 0.10213(18) 0.0325(6) Uani 1 1 d . . . O10 O 1.1546(2) 0.0989(3) 0.0419(2) 0.0374(7) Uani 1 1 d . . . O11 O 0.4635(2) -0.0144(3) 0.13787(19) 0.0405(7) Uani 1 1 d . . . O12 O 1.0060(3) -0.1182(3) 0.1172(2) 0.0434(8) Uani 1 1 d . . . C1 C 0.5204(3) -0.0242(4) 0.2059(2) 0.0309(8) Uani 1 1 d . . . H1 H 0.4807 -0.0429 0.2574 0.037 Uiso 1 1 calc R . . C1D C 0.2199(9) 0.4868(11) 0.1014(7) 0.114(3) Uani 1 1 d . . . H1DA H 0.1642 0.4154 0.1004 0.137 Uiso 1 1 calc R . . H1DB H 0.2335 0.5126 0.0404 0.137 Uiso 1 1 calc R . . C2 C 0.9375(4) 0.2724(4) 0.0622(3) 0.0341(9) Uani 1 1 d . . . H2 H 0.9998 0.2891 0.0262 0.041 Uiso 1 1 calc R . . C2D C 0.3145(14) 0.4487(16) 0.1397(15) 0.248(12) Uani 1 1 d . . . H2DA H 0.2941 0.4078 0.1955 0.297 Uiso 1 1 calc R . . H2DB H 0.3453 0.3794 0.1028 0.297 Uiso 1 1 calc R . . C3 C 0.9438(4) -0.1410(4) 0.1787(3) 0.0334(9) Uani 1 1 d . . . H3 H 0.9678 -0.2072 0.2180 0.040 Uiso 1 1 calc R . . C3D C 0.3520(11) 0.6289(15) 0.2063(8) 0.157(5) Uani 1 1 d . . . H3DA H 0.3357 0.5997 0.2662 0.188 Uiso 1 1 calc R . . H3DB H 0.4108 0.6968 0.2107 0.188 Uiso 1 1 calc R . . C4 C 0.8235(3) 0.1681(4) 0.3309(2) 0.0272(8) Uani 1 1 d . . . H4 H 0.8517 0.2354 0.3676 0.033 Uiso 1 1 calc R . . C4D C 0.2563(13) 0.6782(13) 0.1673(16) 0.267(13) Uani 1 1 d . . . H4DA H 0.2296 0.7497 0.2042 0.321 Uiso 1 1 calc R . . H4DB H 0.2772 0.7163 0.1107 0.321 Uiso 1 1 calc R . . C5 C 0.7418(3) -0.0909(4) -0.0367(3) 0.0310(8) Uani 1 1 d . . . H5 H 0.6977 -0.1381 -0.0786 0.037 Uiso 1 1 calc R . . C6 C 0.5724(3) 0.2858(4) 0.0583(3) 0.0307(8) Uani 1 1 d . . . H6 H 0.5531 0.3747 0.0542 0.037 Uiso 1 1 calc R . . 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 Mn1 0.0176(3) 0.0166(3) 0.0186(3) -0.00055(18) 0.00043(18) -0.00026(19) Mn2 0.0233(3) 0.0172(3) 0.0207(3) -0.00320(18) 0.00016(19) -0.0001(2) Mn3 0.0156(4) 0.0276(4) 0.0253(4) -0.0042(3) -0.0024(3) 0.0001(3) Mn4 0.0192(4) 0.0257(4) 0.0280(4) -0.0038(3) 0.0061(3) 0.0028(3) O1 0.0230(13) 0.0240(12) 0.0270(13) 0.0031(10) 0.0033(10) 0.0031(10) O1D 0.055(4) 0.121(6) 0.424(16) 0.063(8) 0.051(7) 0.016(4) O2 0.0187(12) 0.0255(13) 0.0278(13) 0.0061(10) 0.0021(9) 0.0004(10) O2D 0.083(6) 0.126(7) 0.364(16) -0.001(9) 0.034(8) 0.019(5) O3 0.0320(14) 0.0191(12) 0.0220(12) -0.0011(9) -0.0021(10) 0.0006(10) O4 0.0166(12) 0.0324(14) 0.0280(13) -0.0086(10) -0.0008(9) 0.0024(10) O5 0.0240(13) 0.0223(12) 0.0255(12) 0.0004(9) -0.0046(9) 0.0024(10) O6 0.0456(17) 0.0236(13) 0.0247(13) -0.0022(10) -0.0041(11) 0.0054(12) O7 0.0251(13) 0.0217(12) 0.0313(13) -0.0031(10) 0.0093(10) -0.0005(10) O8 0.0343(16) 0.0290(15) 0.0478(17) -0.0034(12) -0.0168(13) 0.0025(12) O9 0.0378(16) 0.0244(13) 0.0361(15) -0.0063(11) 0.0152(12) -0.0021(12) O10 0.0201(14) 0.0443(17) 0.0478(17) -0.0145(13) 0.0033(12) 0.0026(12) O11 0.0213(14) 0.071(2) 0.0295(15) 0.0017(14) -0.0028(11) -0.0019(14) O12 0.0359(17) 0.0526(19) 0.0426(17) 0.0128(14) 0.0160(13) 0.0192(14) C1 0.025(2) 0.042(2) 0.0261(18) 0.0052(16) 0.0053(14) 0.0023(16) C1D 0.089(7) 0.131(8) 0.123(8) -0.036(6) -0.007(6) -0.021(6) C2 0.032(2) 0.030(2) 0.041(2) -0.0026(17) 0.0158(17) -0.0050(16) C2D 0.124(13) 0.139(13) 0.48(4) -0.106(17) -0.050(18) 0.044(11) C3 0.033(2) 0.038(2) 0.0301(19) 0.0114(16) 0.0059(16) 0.0129(17) C3D 0.112(9) 0.210(14) 0.145(10) -0.076(10) -0.047(8) -0.012(9) C4 0.035(2) 0.0241(18) 0.0226(17) -0.0029(13) -0.0035(14) -0.0028(15) C4D 0.118(12) 0.089(9) 0.60(4) -0.058(15) 0.037(19) 0.021(9) C5 0.023(2) 0.037(2) 0.033(2) -0.0146(16) -0.0030(15) 0.0035(16) C6 0.032(2) 0.0211(17) 0.038(2) -0.0019(15) -0.0093(16) 0.0046(15) _cod_database_code 4060215