Comparison of two polymeric transition metal complexes with 1,4-benzenedicarboxylate ions as bridging ligands, [Co(C~8~H~4~O~4~)(C~12~H~8~N~2~)(H~2~O)] and [Cu(C~8~H~4~O~4~)(C~10~H~9~N~3~)]·H~2~O
Karanović, Ljiljana; Poleti, Dejan; Rogan, Jelena; Bogdanović, Goran A.; Spasojević-de Biré, Anne; Acta Crystallographica Section C 58 (2002) m275–m279; doi:10.1107/S0108270102004341

data_2012709
_publ_section_title
;
 Comparison of two polymeric transition metal complexes with
 1,4-benzenedicarboxylate ions as bridging ligands,
 [Co(C~8~H~4~O~4~)(C~12~H~8~N~2~)(H~2~O)] and
 [Cu(C~8~H~4~O~4~)(C~10~H~9~N~3~)]&#x00B7;H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270102004341
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (C8 H4 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H14 Co N2 O5'
_chemical_formula_sum            'C20 H14 Co N2 O5'
_chemical_formula_weight         421.26
_chemical_name_systematic
;
catena-poly-[[aqua(1,10-phenanthroline-\k^2^N,N')cobalt(II)]-\m-benzene-
1,4-dicarboxylato-\k^2^O^1^,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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                112.462(3)
_cell_angle_beta                 94.924(2)
_cell_angle_gamma                113.908(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2688(17)
_cell_length_b                   10.4550(18)
_cell_length_c                   11.349(2)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      3.46
_cell_volume                     890.6(3)
_computing_cell_refinement       'SMART or SAINT? (Siemens, 1996)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics
'ORTEX8a (McArdle, 1995; Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Make? model? 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  0.032
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4652
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1997)'
_exptl_crystal_colour            brown-purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                2012
_reflns_number_total             3128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1551.cif
_cod_data_source_block           I
_cod_database_code               2012709
_cod_database_fobs_code          2012709