Poly[bis(μ~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'-<i>c</i>]phenazine)bis(μ~3~-isophthalato)tricopper(II)]
Wang, Xiao-Fang; Acta Crystallographica Section E 67 (2011) m447–; doi:10.1107/S1600536811008993

data_2229710
_publ_section_title
;
 Poly[bis(\m~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'-<i>c</i>]phenazine)bis(\m~3~-isophthalato)tricopper(II)]
;
_journal_coeditor_code           IS2675
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m447
_journal_paper_doi               10.1107/S1600536811008993
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu3 (C8 H4 O4)2 (C8 H5 O4)2 (C18 H10 N4)2]'
_chemical_formula_moiety         'C68 H38 Cu3 N8 O16'
_chemical_formula_sum            'C68 H38 Cu3 N8 O16'
_chemical_formula_weight         1413.68
_chemical_name_systematic
;
Poly[bis(\m~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'-
<i>c</i>]phenazine)bis(\m~3~-isophthalato)tricopper(II)]
;
_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                103.1860(10)
_cell_angle_beta                 93.712(2)
_cell_angle_gamma                95.460(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6453(12)
_cell_length_b                   11.6437(13)
_cell_length_c                   12.3213(14)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.36
_cell_volume                     1474.3(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             717
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0567P)^2^+0.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                4179
_reflns_number_total             5099
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2675.cif
_cod_data_source_block           I
_cod_database_code               2229710
_cod_database_fobs_code          2229710