Poly[[(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)zinc(II)]-μ~3~-benzene-1,2-dicarboxylato]
Shou-Cai Zhang; Jun Sun; Acta Crystallographica Section E 62 (2006) m3107–m3109; doi:10.1107/S1600536806044217

data_2211035
_publ_section_title
Poly[[(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)zinc(II)]-\m~3~-benzene-1,2-dicarboxylato]
_journal_coeditor_code           HB2180
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3107
_journal_page_last               m3109
_journal_paper_doi               10.1107/S1600536806044217
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C18 H10 N4)]'
_chemical_formula_moiety         'C26 H14 N4 O4 Zn'
_chemical_formula_sum            'C26 H14 N4 O4 Zn'
_chemical_formula_weight         511.78
_chemical_name_systematic
;
Poly[[(dipyrido[3,2-a:2',3'-c]phenazine)zinc(II)]-\m~3~-benzene-1,2-
dicarboxylato]
;
_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                89.79(3)
_cell_angle_beta                 80.44(3)
_cell_angle_gamma                75.10(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8461(12)
_cell_length_b                   10.884(2)
_cell_length_c                   16.607(3)
_cell_measurement_reflns_used    7326
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.01
_cell_volume                     1006.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-<i>Plus</i> (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotorating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0316P)^2^+1.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3496
_reflns_number_total             4548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2180.cif
_cod_data_source_block           I
_cod_database_code               2211035
_cod_database_fobs_code          2211035