<i>catena</i>-Poly[bis[aqua(1,10-phenanthroline)cobalt(II)]-μ~4~-1,2,4,5-benzenetetracarboxylato]
Fu, Yun-Long; Ren, Jia-Lin; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1716–m1718; doi:10.1107/S1600536804026765

data_2204455
_publ_section_title
<i>catena</i>-Poly[bis[aqua(1,10-phenanthroline)cobalt(II)]-\m~4~-1,2,4,5-benzenetetracarboxylato]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1716
_journal_page_last               m1718
_journal_paper_doi               10.1107/S1600536804026765
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co2 (C10 H2 O8) (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'Co2 (C10 H2 O8) (C12 H8 N2)2 (H2 O)2'
_chemical_formula_sum            'C34 H22 Co2 N4 O10'
_chemical_formula_weight         764.42
_chemical_name_systematic
;
catena-Poly[bis[aqua(1,10-phenanthroline)cobalt(II)]-\m~4~-1,2,4,5-
benzenetetracarboxylato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 95.836(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.542(2)
_cell_length_b                   21.220(5)
_cell_length_c                   9.478(2)
_cell_measurement_reflns_used    759
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      2.4
_cell_volume                     1509.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX 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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bar
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0914P)^2^+1.3411P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                1827
_reflns_number_total             2647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6381.cif
_cod_data_source_block           I
_cod_original_cell_volume        1509.1(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2204455