Anionic carbonato and oxalato cobalt(III) nitrogen mustard complexes.
Craig, Peter R.; Brothers, Penelope J.; Clark, George R.; Wilson, William R.; Denny, William A.; Ware, David C.; Dalton transactions (Cambridge, England : 2003)  (2004) 611–618; doi:10.1039/b311091e

data_7013644
_publ_section_title
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 Anionic carbonato and oxalato cobalt(III) nitrogen mustard complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              611
_journal_page_last               618
_journal_paper_doi               10.1039/b311091e
_journal_year                    2004
_chemical_formula_moiety         'C36 H48 B Co N4 O6 S4'
_chemical_formula_sum            'C36 H48 B Co N4 O6 S4'
_chemical_formula_weight         830.76
_chemical_name_systematic
;
?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3348(10)
_cell_length_b                   12.7206(9)
_cell_length_c                   22.4320(16)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      2.23
_cell_volume                     4080.6(5)
_computing_cell_refinement       'Siemens SMART (Siemens, 1994a)'
_computing_data_collection       'Siemens SMART (Siemens, 1994a)'
_computing_data_reduction        'Siemens SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    'Siemens SHELXTL (Siemens, 1994b)'
_computing_publication_material  'Siemens SHELXTL (Siemens, 1994b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.1950
_diffrn_reflns_av_sigmaI/netI    0.1950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5331
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst.,
A24, 351-359.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0823
_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 w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                2607
_reflns_number_total             5331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311091e.txt
_cod_data_source_block           prc51
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7013644