A cadmium coordination polymer containing helical chains: <i>catena</i>-poly[[(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)cadmium]-μ-benzene-1,3-dicarboxylato]
Chuan-Bi Li; Wei Fang; Guang-Gang Gao; Bo Liu; Acta Crystallographica Section E 62 (2006) m1312–m1314; doi:10.1107/S1600536806017442

data_2209287
_publ_section_title
;A cadmium coordination polymer containing helical chains:
 <i>catena</i>-poly[[(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)cadmium]-\m-benzene-1,3-dicarboxylato]
;
_journal_coeditor_code           RN6084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1312
_journal_page_last               m1314
_journal_paper_doi               10.1107/S1600536806017442
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C18 H10 N4)]'
_chemical_formula_moiety         'C26 H14 Cd N4 O4'
_chemical_formula_sum            'C26 H14 Cd N4 O4'
_chemical_formula_weight         558.82
_chemical_name_systematic
;
catena-poly[[(dipyrido[3,2-a:2',3'-c]phenazine)cadmium]-\m-
benzene-1,3-dicarboxylato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.064(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.467(4)
_cell_length_b                   14.971(4)
_cell_length_c                   18.847(4)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.15
_cell_volume                     4124.8(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11009
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0391P)^2^+2.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                3407
_reflns_number_total             4062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6084.cif
_cod_data_source_block           I
_cod_original_cell_volume        4124.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209287
_cod_database_fobs_code          2209287