The X-Ray Crystal Structure of Glutathionylcobalamin Revealed
Luciana Hannibal; Clyde A. Smith; Donald W. Jacobsen; Inorganic Chemistry 49 (2010) 9921–9927; doi:10.1021/ic101173b

data_4316921
_publ_section_title
;
 The X-Ray Crystal Structure of Glutathionylcobalamin Revealed
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9921
_journal_page_last               9927
_journal_paper_doi               10.1021/ic101173b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C76 H115 Co Cs N17 O20 P S'
_chemical_formula_weight         1841.72
_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                   16.2300(10)
_cell_length_b                   21.0800(10)
_cell_length_c                   25.7800(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8820.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.78468
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64280
_diffrn_reflns_theta_full        31.86
_diffrn_reflns_theta_max         31.86
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.719
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3852
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.129(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1375
_refine_ls_number_reflns         21987
_refine_ls_number_restraints     1084
_refine_ls_restrained_S_all      1.652
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+14.0013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                21218
_reflns_number_total             21987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101173b_si_001.cif
_cod_data_source_block           gscbl3_r4h
_cod_database_code               4316921