Electron densities of three B12 vitamins.
Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter; The journal of physical chemistry. A 113 (2009) 8366–8378; doi:10.1021/jp902433x

data_1516363
_publ_section_title
;
 Electron densities of three B12 vitamins.
;
_journal_issue                   29
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8366
_journal_page_last               8378
_journal_paper_doi               10.1021/jp902433x
_journal_volume                  113
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C76 H132 Co N18 O30 P'
_chemical_formula_weight         1867.90
_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                   15.120(3)
_cell_length_b                   21.474(4)
_cell_length_c                   27.219(6)
_cell_measurement_temperature    23(2)
_cell_volume                     8838(3)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      23(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            73164
_diffrn_reflns_theta_full        45.29
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_refine_diff_density_max         2.829
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1659
_refine_ls_number_reflns         63868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.048
_refine_ls_R_Fsqd_factor         0.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                67108
_reflns_number_total             73164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp902433x_si_002.cif
_cod_data_source_block           1
_cod_database_code               1516363