High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin
Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A.; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zöe; Hoffman, Christina; Kratky, Christoph; Langan, Paul; Acta Crystallographica Section D Biological Crystallography 67 (2011) 584–591; doi:10.1107/S090744491101496X

data_2019362
_publ_section_title
;
 High-resolution neutron crystallographic studies of the hydration of the
 coenzyme cob(II)alamin
;
_journal_coeditor_code           TM5035
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section D Biological Crystallography'
_journal_page_first              584
_journal_page_last               591
_journal_paper_doi               10.1107/S090744491101496X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         unknown
_chemical_formula_sum            'C70 H76.5 Co D33.5 N13 O23.5 P'
_chemical_formula_weight         1635.84
_chemical_melting_point          ?
_chemical_name_common            B12r
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9795(9)
_cell_length_b                   21.8889(13)
_cell_length_c                   26.8095(18)
_cell_measurement_temperature    293(2)
_cell_volume                     9377.3(10)
_computing_data_collection       Madness
_computing_data_reduction        Madness
_computing_molecular_graphics    Coot
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  D19
_diffrn_measurement_method       'normal beam'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         ILL
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.53798
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7970
_diffrn_reflns_theta_full        55.40
_diffrn_reflns_theta_max         55.40
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; Absorption corrections were carried out using a program supplied
to us by Jane Brown from the ILL.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       1
_exptl_crystal_F_000             2777
_exptl_crystal_size_max          4.5
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.3
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.734
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1844
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     3181
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+220.6702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                5904
_reflns_number_total             7970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tm5035sup1.cif
_cod_data_source_block           B12r
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C70 H74 H2.50 Co D33.50 N13 O23.50 P'
_cod_database_code               2019362