Polymeric aqua(μ~4~-dihydrogen benzene-1,2,4,5-tetracarboxylato)(1,10-phenanthroline)cobalt(II)
Mao-Lin Hu; Hong-Ping Xiao; Ji-Xin Yuan; Acta Crystallographica Section C 60 (2004) m112–m113; doi:10.1107/S0108270103029445

data_2013818
_publ_section_title
;
 Polymeric aqua(\m~4~-dihydrogen
 benzene-1,2,4,5-tetracarboxylato)(1,10-phenanthroline)cobalt(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m112
_journal_page_last               m113
_journal_paper_doi               10.1107/S0108270103029445
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C10 H4 O8) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C22 H14 Co N2 O9'
_chemical_formula_sum            'C22 H14 Co N2 O9'
_chemical_formula_weight         509.28
_chemical_name_systematic
;
poly[[aqua(1,10-phenanthroline)cobalt(II)]-\m~4~-dihydrogen benzene-1,2,4,5-
tetracarboxylato]
;
_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                86.8080(10)
_cell_angle_beta                 72.1410(10)
_cell_angle_gamma                64.9280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6876(9)
_cell_length_b                   10.2079(10)
_cell_length_c                   11.3561(11)
_cell_measurement_reflns_used    248
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.37
_cell_volume                     964.58(16)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6669
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.0414(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0313P)^2^+0.522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3215
_reflns_number_total             3371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1629.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013818
_cod_database_fobs_code          2013818