<i>catena</i>-Poly[[(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[<i>b</i>]triphenylene)cadmium(II)]-di-μ-chlorido]: a stair-like one-dimensional polymer
Guang-Bo Che; Jian Wang; Xiu-Ying Li; Lu Lu; Acta Crystallographica Section E 63 (2007) m1256–m1258; doi:10.1107/S1600536807014730

data_2213334
_publ_section_title
;<i>catena</i>-Poly[[(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[<i>b</i>]triphenylene)cadmium(II)]-di-\m-chlorido]:
 a stair-like one-dimensional polymer
;
_journal_coeditor_code           HB2344
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1256
_journal_page_last               m1258
_journal_paper_doi               10.1107/S1600536807014730
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Cl2 (C18 H14 N4)]'
_chemical_formula_moiety         'C18 H14 Cd Cl2 N4'
_chemical_formula_sum            'C18 H14 Cd Cl2 N4'
_chemical_formula_weight         469.63
_chemical_name_systematic
;
catena-Poly[[(10,11,12,13-tetrahydro-4,5,9,14-
tetraazabenzo[b]triphenylene)cadmium(II)]-di-\m-chlorido]
;
_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                102.7070(10)
_cell_angle_beta                 94.1230(10)
_cell_angle_gamma                97.0470(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8116(4)
_cell_length_b                   10.0669(6)
_cell_length_c                   12.8482(8)
_cell_measurement_reflns_used    4923
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.7
_cell_volume                     848.49(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7310
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0251P)^2^+0.651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                3122
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2344.cif
_cod_data_source_block           I
_cod_database_code               2213334
_cod_database_fobs_code          2213334