<i>catena</i>-Poly[bis[aqua(2,2-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]-μ-1,2,4,5-benzenetetracarboxylato-κ^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^4^]
Xiao, Hong-Ping; Hu, Mao-Lin; Shi, Qian; Li, Xin-Hua; Acta Crystallographica Section C 60 (2004) m16–m17; doi:10.1107/S0108270103027070

data_2013895
_publ_section_title
<i>catena</i>-Poly[bis[aqua(2,2-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-\m-1,2,4,5-benzenetetracarboxylato-\k^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^4^]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m16
_journal_page_last               m17
_journal_paper_doi               10.1107/S0108270103027070
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co2 (C10 H2 O8) (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C30 H22 Co2 N4 O10'
_chemical_formula_sum            'C30 H22 Co2 N4 O10'
_chemical_formula_weight         716.38
_chemical_name_systematic
;
catena-Poly[bis[aqua(2,2-bipyridine-\k^2^N,N')cobalt(II)]-\m-1,2,4,5-
benzenetetracarboxylato-\k^4^O^1^:O^2^:O^3^:O^4^]
;
_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           SHELXL97
_cell_angle_alpha                80.441(2)
_cell_angle_beta                 72.913(2)
_cell_angle_gamma                77.096(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5859(8)
_cell_length_b                   8.9838(10)
_cell_length_c                   10.6729(11)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.37
_cell_volume                     673.75(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.015
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4962
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.00(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.3213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                2273
_reflns_number_total             2406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1428.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013895
_cod_database_fobs_code          2013895