<i>catena</i>-Poly[cadmium(II)-μ-benzene-1,2-diamine-κ^2^<i>N</i>:<i>N</i>'-di-μ-chlorido]
Liang, Wen-Xian; Qu, Zhi-Rong; Acta Crystallographica Section E 64 (2008) m1254–; doi:10.1107/S1600536808027980

data_2219519
_publ_section_title
<i>catena</i>-Poly[cadmium(II)-\m-benzene-1,2-diamine-\k^2^<i>N</i>:<i>N</i>'-di-\m-chlorido]
_journal_coeditor_code           BX2174
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1254
_journal_paper_doi               10.1107/S1600536808027980
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd Cl2 (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H8 Cd Cl2 N2'
_chemical_formula_sum            'C6 H8 Cd Cl2 N2'
_chemical_formula_weight         291.44
_chemical_name_systematic
<i>catena</i>-Poly[cadmium(II)-\m-benzene-1,2-diamine-\k^2^N:N'-di-\m-chlorido]
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1235(6)
_cell_length_b                   7.5473(5)
_cell_length_c                   10.1081(6)
_cell_measurement_reflns_used    4460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      3.0701
_cell_volume                     450.75(6)
_computing_cell_refinement       'CrystalClear (Rigaku  2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4700
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    2.950
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.347
_refine_ls_extinction_coef       0.115(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0114P)^2^+0.0467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                1020
_reflns_number_total             1109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2219519
_cod_database_fobs_code          2219519