Redetermination of the X-ray structure of nitroxylcobalamin: base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance.
Hassanin, Hanaa A.; El-Shahat, Mohamed F; DeBeer, Serena; Smith, Clyde A.; Brasch, Nicola E.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10626–10630; doi:10.1039/c0dt00628a

data_7026728
_publ_section_title
;
 Redetermination of the X-ray structure of nitroxylcobalamin: base-on
 nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole)
 bond distance.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10626
_journal_page_last               10630
_journal_paper_doi               10.1039/c0dt00628a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C62 H101 Co N14 O26.4 P'
_chemical_formula_weight         1389.38
_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                   15.9600(10)
_cell_length_b                   20.9300(10)
_cell_length_c                   24.1300(10)
_cell_measurement_temperature    100(2)
_cell_volume                     8060.5(7)
_computing_cell_refinement       XDS
_computing_data_collection       Blu-Ice
_computing_data_reduction        XDS
_computing_molecular_graphics    COOT
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79987
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29732
_diffrn_reflns_theta_full        33.47
_diffrn_reflns_theta_max         33.47
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.296
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.075(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         17097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+6.4791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                15650
_reflns_number_total             17097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00628a.txt
_cod_data_source_block           nocbl4_r4
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_database_code               7026728