Diisopropylphosphitocobalamin‒acetone‒water (1/3.48/7.56)
Susan M. Chemaly; Helder M. Marques; Christopher B. Perry; Acta Crystallographica Section C 60 (2004) m88–m90; doi:10.1107/S0108270104000344

data_2013786
_publ_section_title
;
 Diisopropylphosphitocobalamin--acetone--water (1/3.48/7.56)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m88
_journal_page_last               m90
_journal_paper_doi               10.1107/S0108270104000344
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Co (C68 H102 N13 O17 P2)], 3.48C3 H6 O, 7.56H2 O'
_chemical_formula_moiety
'C68 H102 Co N13 O17 P2, 3.48(C3 H6 O), 7.56(H2 O)'
_chemical_formula_sum            'C78.44 H138 Co N13 O28.04 P2'
_chemical_formula_weight         1832.83
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.889(5)
_cell_length_b                   22.070(7)
_cell_length_c                   25.941(8)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.23
_cell_volume                     9097(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,1998)'
_computing_data_reduction        'SAINT (Bruker,1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker,1999)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54647
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.383
_refine_ls_abs_structure_details
;
   Flack H D (1983), 8794 Friedel pairs.
;
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         19561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                15746
_reflns_number_total             19561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_original_formula_sum        'C78.44 H138.00 Co N13 O28.04 P2'
_cod_database_code               2013786
_cod_database_fobs_code          2013786