Diaquabis(dimethyl sulfoxide)bis(2,4-dinitrobenzoato)cobalt(II)
Miminoshvili, Elguja B.; Miminoshvili, Ketevan E.; Sobolev, Alexandre N.; Acta Crystallographica Section E 61 (2005) m775–m777; doi:10.1107/S1600536805009050

data_2205581
_publ_section_title
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 Diaquabis(dimethyl sulfoxide)bis(2,4-dinitrobenzoato)cobalt(II)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m775
_journal_page_last               m777
_journal_paper_doi               10.1107/S1600536805009050
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C7 H3 N2 O6)2 (C2 H6 O S)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H22 Co N4 O16 S2'
_chemical_formula_sum            'C18 H22 Co N4 O16 S2'
_chemical_formula_weight         673.45
_chemical_name_systematic
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Diaquabis(dimethyl sulfoxide)bis(2,4-dinitrobenzoato)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.5640(10)
_cell_angle_beta                 80.4000(10)
_cell_angle_gamma                79.1370(10)
_cell_formula_units_Z            1
_cell_length_a                   5.36200(10)
_cell_length_b                   8.5764(2)
_cell_length_c                   15.0992(4)
_cell_measurement_reflns_used    7974
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      37.48
_cell_measurement_theta_min      16.42
_cell_volume                     655.13(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12953
_diffrn_reflns_theta_full        37.53
_diffrn_reflns_theta_max         37.53
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.7617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0437P)^2^+0.0384P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5851
_reflns_number_total             6696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6058.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2205581
_cod_database_fobs_code          2205581