<i>catena</i>-Poly[[bis(μ-3-carboxybenzoato)bis(1,10-phenanthroline)tricopper(II)]-di-μ~3~-isophthalato]
An, Yan; Li, Xiao-Feng; Dong, Li-Hua; Yin, Yan-Sheng; Acta Crystallographica Section E 64 (2008) m1574–m1575; doi:10.1107/S1600536808036908

data_2220061
_publ_section_title
<i>catena</i>-Poly[[bis(\m-3-carboxybenzoato)bis(1,10-phenanthroline)tricopper(II)]-di-\m~3~-isophthalato]
_journal_coeditor_code           BG2210
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1574
_journal_page_last               m1575
_journal_paper_doi               10.1107/S1600536808036908
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 (C8 H4 O4)2 (C8 H5 O4)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C56 H34 Cu3 N4 O16'
_chemical_formula_sum            'C56 H34 Cu3 N4 O16'
_chemical_formula_weight         1209.5
_chemical_name_systematic
;
catena-Poly[[bis(\m-3-carboxybenzoato)bis(1,10-phenanthroline)tricopper(II)]-
di-\m~3~-isophthalato]
;
_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                83.1470(10)
_cell_angle_beta                 86.1910(10)
_cell_angle_gamma                71.1340(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3830(10)
_cell_length_b                   10.6590(10)
_cell_length_c                   11.7540(10)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.33
_cell_volume                     1221.63(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9575
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7381
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             613
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0453P)^2^+0.1215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4241
_reflns_number_total             4741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2210.cif
_cod_data_source_block           I
_cod_original_cell_volume        1221.6(2)
_cod_database_code               2220061
_cod_database_fobs_code          2220061