[μ-1,2-Bis(2-hydroxybenzoyl)hydrazine(4‒)]bis[tripyridinecobalt(II)] bis[trichloridopyridinecobalt(III)]
Yu-Ting Chen; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang; Yue-Hua Zhu; Acta Crystallographica Section E 63 (2007) m3129–m3130; doi:10.1107/S1600536807059442

data_2216612
_publ_section_title
;
 [\m-1,2-Bis(2-hydroxybenzoyl)hydrazine(4--)]bis[tripyridinecobalt(II)]
 bis[trichloridopyridinecobalt(III)]
;
_journal_coeditor_code           KP2146
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3129
_journal_page_last               m3130
_journal_paper_doi               10.1107/S1600536807059442
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co2 (C14 H8 N2 O4) (C5 H5 N)6], [Co Cl3 (C5 H5 N)]2'
_chemical_formula_moiety         'C44 H38 Co2 N8 O4, 2(C5 H5 N1 Cl3 Co1)'
_chemical_formula_sum            'C54 H48 Cl6 Co4 N10 O4'
_chemical_formula_weight         1349.44
_chemical_name_systematic
;
[\m-1,2-Bis(2-hydroxybenzoyl)hydrazine(4-)]bis[tripyridinecobalt(II)]
bis[trichloridopyridinecobalt(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 66.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5112(18)
_cell_length_b                   10.7135(15)
_cell_length_c                   17.975(2)
_cell_measurement_reflns_used    2199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.253
_cell_measurement_theta_min      2.269
_cell_volume                     2906.5(6)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7601
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                2342
_reflns_number_total             5138
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2146.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2906.6(6)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               2216612
_cod_database_fobs_code          2216612