Bis[μ-(hydrogen benzene-1,2-dicarboxylato)-<i>O</i>:<i>O</i>']bis[bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')cobalt(II)] bis(hydrogen benzene-1,2-dicarboxylate) dihydrate
Poleti, Dejan; Karanović, Ljiljana; Bogdanović, Goran A.; Spasojević-de Biré, Anne; Acta Crystallographica Section C 55 (1999) 2061–2063; doi:10.1107/S0108270199010720

data_2009268
_publ_section_title
;Bis[\m-(hydrogen
 benzene-1,2-dicarboxylato)-<i>O</i>:<i>O</i>']bis[bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')cobalt(II)]
 bis(hydrogen benzene-1,2-dicarboxylate) dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2061
_journal_page_last               2063
_journal_paper_doi               10.1107/S0108270199010720
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Co2 (C8 H5 O4)2 (C12 H8 N2)4](C8 H5 O4)2 , 2H2 O'
_chemical_formula_sum            'C80 H56 Co2 N8 O18'
_chemical_formula_weight         1535.23
_chemical_name_systematic
;
Bis[\m-(hydrogen benzene-1,2-dicarboxylato)-O:O']-
bis[bis(1,10-phenanthroline-N,N')cobalt(II)]
bis(hydrogen benzene-1,2-dicarboxylate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.13(4)
_cell_angle_beta                 97.62(2)
_cell_angle_gamma                94.56(4)
_cell_formula_units_Z            1
_cell_length_a                   11.611(2)
_cell_length_b                   12.140(7)
_cell_length_c                   13.584(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(3)
_cell_measurement_theta_max      16.70
_cell_measurement_theta_min      11.70
_cell_volume                     1765.7(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local modification of MoLEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEX7e (McArdle, 1995, Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(3)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8024
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORB; DeTita, 1985)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.050
_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^)+(0.0588P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                4810
_reflns_number_total             7684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1046.cif
_cod_data_source_block           ana4abs
_cod_original_cell_volume        1765.7(12)
_cod_database_code               2009268
_cod_database_fobs_code          2009268