Poly[[aqua(μ~7~-biphenyl-3,3',4,4'-tetracarboxylato)(1,10-phenanthroline)dicobalt(II)] monohydrate]
Yin, Hailiang; Yin, Fengjuan; Lu, Yukun; Acta Crystallographica Section E 67 (2011) m1118–; doi:10.1107/S1600536811028224

data_2230991
_publ_section_title
;
 Poly[[aqua(\m~7~-biphenyl-3,3',4,4'-tetracarboxylato)(1,10-phenanthroline)dicobalt(II)]
 monohydrate]
;
_journal_coeditor_code           BG2411
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1118
_journal_paper_doi               10.1107/S1600536811028224
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co2 (C16 H6 O8) (C12 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C28 H18 Co2 N2 O10, H2 O'
_chemical_formula_sum            'C28 H20 Co2 N2 O11'
_chemical_formula_weight         678.32
_chemical_name_systematic
;
Poly[[aqua(\m~7~-biphenyl-3,3',4,4'-tetracarboxylato)(1,10-
phenanthroline)dicobalt(II)] monohydrate]
;
_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                97.567(4)
_cell_angle_beta                 102.608(4)
_cell_angle_gamma                95.653(4)
_cell_formula_units_Z            2
_cell_length_a                   9.793(3)
_cell_length_b                   10.885(3)
_cell_length_c                   12.453(3)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.261
_cell_measurement_theta_min      2.342
_cell_volume                     1273.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6716
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0467P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3194
_reflns_number_total             4641
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2411.cif
_cod_data_source_block           I
_cod_original_cell_volume        1273.1(6)
_cod_database_code               2230991
_cod_database_fobs_code          2230991