Di-μ-aqua-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(4-formylbenzoato-κ<i>O</i>)cobalt(II)] bis(4-formylbenzoate)
Zhao-Peng Deng; Shan Gao; Li-Hua Huo; Hui Zhao; Acta Crystallographica Section E 63 (2007) m3124–m3125; doi:10.1107/S160053680705979X

data_2216694
_publ_section_title
;Di-\m-aqua-bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(4-formylbenzoato-\k<i>O</i>)cobalt(II)]
 bis(4-formylbenzoate)
;
_journal_coeditor_code           NG2376
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3124
_journal_page_last               m3125
_journal_paper_doi               10.1107/S160053680705979X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co2 (C8 H5 O3)2 (C10 H8 N2)2 (H2 O)4](2C8 H5 O3)2'
_chemical_formula_moiety         'C36 H34 Co2 N4 O10, 2(C8 H5 O3)'
_chemical_formula_sum            'C52 H44 Co2 N4 O16'
_chemical_formula_weight         1098.77
_chemical_name_systematic
;
Di-\m-aqua-\k^2^O:O-di-4-formylbenzoato-\kO-bis[aqua(2,2'-bipyridine-
\k^2^N,N')cobalt(II)] bis(4-formylbenzoate)
;
_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                98.77(3)
_cell_angle_beta                 101.17(3)
_cell_angle_gamma                104.11(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3813(15)
_cell_length_b                   10.654(2)
_cell_length_c                   16.385(3)
_cell_measurement_reflns_used    10238
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_cell_volume                     1198.7(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11854
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8487
_exptl_absorpt_correction_T_min  0.7795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0987P)^2^+0.4736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                4776
_reflns_number_total             5451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2376.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 

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 
;
_cod_database_code               2216694
_cod_database_fobs_code          2216694