Di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>'-bis{bis[3-(2-pyridyl)pyrazole]cobalt(II)}
Lin, Pei-Xi; Yang, Gui-Bin; An, Zhe; Acta Crystallographica Section E 66 (2010) m375–; doi:10.1107/S160053681000797X

data_2225564
_publ_section_title
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 Di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'-bis{bis[3-(2-pyridyl)pyrazole]cobalt(II)}
;
_journal_coeditor_code           HB5349
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m375
_journal_paper_doi               10.1107/S160053681000797X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (S O4)2 (C8 H7 N3)4]'
_chemical_formula_moiety         'C32 H28 Co2 N12 O8 S2'
_chemical_formula_sum            'C32 H28 Co2 N12 O8 S2'
_chemical_formula_weight         890.64
_chemical_name_systematic
;
Di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'-bis{bis[3-(2-pyridyl)pyrazole]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                100.342(8)
_cell_angle_beta                 98.820(9)
_cell_angle_gamma                99.302(8)
_cell_formula_units_Z            1
_cell_length_a                   8.318(5)
_cell_length_b                   9.879(5)
_cell_length_c                   11.807(6)
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.14
_cell_volume                     925.1(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0108
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4790
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+1.7757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2990
_reflns_number_total             3228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        925.2(9)
_cod_database_code               2225564
_cod_database_fobs_code          2225564