Crystal Chemistry of Cobalamins. Structural Characterization of the Co-S Bond in Cobalamins
Lucio Randaccio; Silvano Geremia; Giorgio Nardin; Miroslav Šlouf; Ivana Srnova; Inorganic Chemistry 38 (1999) 4087–4092; doi:10.1021/ic9903376

data_4322240
_publ_section_title
;
 Crystal Chemistry of Cobalamins. Structural Characterization of the Co-S
 Bond in Cobalamins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4087
_journal_page_last               4092
_journal_paper_doi               10.1021/ic9903376
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C62 H119.3 Co N14 O30.65 P S'
_chemical_formula_weight         1673.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.005(5)
_cell_length_b                   20.859(8)
_cell_length_c                   24.328(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8122(4)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12404
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.349
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             3578
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.112(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         12404
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         0.682
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+5.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1535
_refine_ls_wR_factor_obs         0.1498
_reflns_number_observed          11309
_reflns_number_total             12404
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9903376_1.cif
_cod_data_source_block           (SO3Cbl)(NH4).nH2O
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+5.0948P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+5.0948P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8121.9(42)
_cod_database_code               4322240