<i>catena</i>-Poly[[[(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)cobalt(II)]-μ-benzene-1,3-dicarboxylato] hemihydrate]
Qing-Wei Wang; Qing-Long Meng; Zhi-Xin Yu; Xiao-Hong Zhao; Acta Crystallographica Section E 62 (2006) m3009–m3011; doi:10.1107/S1600536806042802

data_2210931
_publ_section_title
;<i>catena</i>-Poly[[[(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)cobalt(II)]-\m-benzene-1,3-dicarboxylato]
 hemihydrate]
;
_journal_coeditor_code           CI2186
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3009
_journal_page_last               m3011
_journal_paper_doi               10.1107/S1600536806042802
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C8 H4 O4) (C18 H10 N4)], 0.5H2 O'
_chemical_formula_moiety         'C26 H14 Co N4 O4, 0.5H2 O'
_chemical_formula_sum            'C26 H15 Co N4 O4.5'
_chemical_formula_weight         514.35
_chemical_name_systematic
;
catena-Poly[[[(dipyrido[3,2-a:2',3'-c]phenazine)cobalt(II)]-\m-benzene-
1,3-dicarboxylato] hemihydrate}
;
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.802(2)
_cell_length_b                   13.696(3)
_cell_length_c                   31.459(6)
_cell_measurement_reflns_used    13068
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     4223.3(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (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 0.995
_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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.552
_refine_ls_abs_structure_details 'Flack (1983), 2111 Friedel pairs'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0515P)^2^+5.9091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3142
_reflns_number_total             4802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2186.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H15 Co N4 O4.50'
_cod_database_code               2210931
_cod_database_fobs_code          2210931