<i>catena</i>-Poly[[bis[quinazolin-4(3<i>H</i>)-one-κ<i>N</i>^1^]cadmium(II)]-di-μ-chlorido]
Turgunov, Kambarali; Englert, Ulli; Acta Crystallographica Section E 66 (2010) m1457–; doi:10.1107/S1600536810041590

data_2227463
_publ_section_title
;
 <i>catena</i>-Poly[[bis[quinazolin-4(3<i>H</i>)-one-\k<i>N</i>^1^]cadmium(II)]-di-\m-chlorido]
;
_journal_coeditor_code           GK2309
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1457
_journal_paper_doi               10.1107/S1600536810041590
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C8 H6 N2 O)2] '
_chemical_formula_moiety         'C16 H12 Cd Cl2 N4 O2 '
_chemical_formula_sum            'C16 H12 Cd Cl2 N4 O2'
_chemical_formula_weight         475.60
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis[quinazolin-4(3<i>H</i>)-one-\k<i>N</i>^1^]cadmium(II)]-
di-\m-chlorido]
;
_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                 123.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.839(6)
_cell_length_b                   3.7309(7)
_cell_length_c                   17.846(4)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.29
_cell_volume                     1605.6(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10107
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.911
_refine_diff_density_min         -2.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1831
_reflns_number_total             1983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2309.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C16 H12 Cd Cl2 N4 O2 '
_cod_database_code               2227463
_cod_database_fobs_code          2227463