Difluoromethylcobalamin: Structural Aspects of an Old Tree with a New Branch
Trixie Wagner; Carol E. Afshar; H. L. Carrell; Jenny P. Glusker; Ulli Englert; Harry P. C. Hogenkamp; Inorganic Chemistry 38 (1999) 1785–1794; doi:10.1021/ic980751q

data_4321902
_publ_contact_author
;
     Jenny P. Glusker
     The Institute for Cancer Research
     Fox Chase Cancer Center
     7701 Burholme Ave.
     Philadelphia, PA 19111
     USA
;
_publ_contact_author_email       jp_glusker@fccc.edu
_publ_contact_author_fax         '(215) 728-2863'
_publ_contact_author_phone       '(215) 728-2220'
_publ_section_title
;
 Difluoromethylcobalamin: Structural Aspects of an Old Tree with a New
 Branch
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1785
_journal_page_last               1794
_journal_paper_doi               10.1021/ic980751q
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'see paper'
_chemical_formula_moiety         'C63 H89 Co F2 N13 O14 P'
_chemical_formula_sum            'C63 H123 Co F2 N13 O31 P'
_chemical_formula_weight         1686.64
_chemical_name_common            ' difluoromethylcobalamin'
_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
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             06-01-97
_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                   24.075(10)
_cell_length_b                   21.143(3)
_cell_length_c                   15.981(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      21
_cell_volume                     8135(4)
_computing_cell_refinement       'MADNES (Pflugrath, 1993)'
_computing_data_collection       'FAST (Enraf-Nonius, 1993)'
_computing_data_reduction        'MADNES (Pflugrath, 1993)'
_computing_molecular_graphics    'ICRVIEW (Erlebacher, 1988)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       rotation
_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  0.1653
_diffrn_reflns_av_sigmaI/netI    0.2330
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23140
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         11844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                5675
_reflns_number_total             11844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980751q.cif
_cod_data_source_block           copfanis
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0711P)^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^)+(0.0711P)^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_database_code               4321902