Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins
Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni; Acta Crystallographica Section B 59 (2003) 51–59; doi:10.1107/S0108768102019353

data_2103829
_publ_section_title
;
 Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in
 cobalamins
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1107/S0108768102019353
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         '(C62 H88 Co N14 O16 P), (Na Cl), 6.7(H2 O)'
_chemical_formula_sum            'C62 H101.4 Cl Co N14 Na O22.7 P'
_chemical_formula_weight         1554.51
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.912(5)
_cell_length_b                   22.180(8)
_cell_length_c                   24.725(4)
_cell_measurement_reflns_used    'three frames with I>20sigma(I)'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      'not available'
_cell_measurement_theta_min      'not available'
_cell_volume                     8726(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Area detector MAR345 Image Plate'
_diffrn_measurement_method       '60 frames rotaton 3=B0 phi'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra synchrotron - Trieste, Italy'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16313
_diffrn_reflns_theta_full        29.82
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_number         'not used'
_exptl_absorpt_coefficient_mu    0.321
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.912
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.527
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         15335
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.528
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1207
_refine_ls_shift/su_max          1.368
_refine_ls_shift/su_mean         0.100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3217
_refine_ls_wR_factor_ref         0.3363
_reflns_number_gt                13292
_reflns_number_total             15335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na0139.cif
_cod_data_source_block           NO2CblNaCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      p212121
_cod_original_formula_sum        'C62 H101.40 Cl Co N14 Na O22.70 P'
_cod_database_code               2103829
_cod_database_fobs_code          2103829