(μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>')bis[triaqua(4,4'-bipyridine-κ<i>N</i>)(3-nitrophthalato-κ<i>O</i>^2^)cobalt(II)]
Guo, Hong-Xu; Yao, Zhong-Liang; Weng, Wen; Li, Xi-Zhong; Acta Crystallographica Section E 65 (2009) m992–m993; doi:10.1107/S160053680902875X

data_2222944
_publ_section_title
(\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>')bis[triaqua(4,4'-bipyridine-\k<i>N</i>)(3-nitrophthalato-\k<i>O</i>^2^)cobalt(II)]
_journal_coeditor_code           YA2101
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m992
_journal_page_last               m993
_journal_paper_doi               10.1107/S160053680902875X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co2 (C8 H3 N O6)2 (C10 H8 N2)3 (H2 O)6]'
_chemical_formula_moiety         'C46 H42 Co2 N8 O18'
_chemical_formula_sum            'C46 H42 Co2 N8 O18'
_chemical_formula_weight         1112.74
_chemical_name_systematic
;
(\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>')bis[triaqua(4,4'-bipyridine-
\k<i>N</i>)(3-nitrophthalato-\k<i>O</i>^2^)cobalt(II)]
;
_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                 103.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.672(3)
_cell_length_b                   9.4283(19)
_cell_length_c                   16.063(3)
_cell_measurement_reflns_used    21789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2303.8(8)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21789
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.051
_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^)+(0.075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                3669
_reflns_number_total             5252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2101.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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46 H42 Co2 N8 O18 '
_cod_database_code               2222944
_cod_database_fobs_code          2222944