A one-dimensional <i>ABX</i>~3~-type coordination polymer: <i>catena</i>-poly[benzyltrimethylammonium [tri-μ-chlorido-cadmium(II)]]
Wu, De-Hong; Jin, Lei; Acta Crystallographica Section C 69 (2013) 491–493; doi:10.1107/S010827011300930X

data_2018994
_publ_section_title
;
 A one-dimensional <i>ABX</i>~3~-type coordination polymer:
 <i>catena</i>-poly[benzyltrimethylammonium [tri-\m-chlorido-cadmium(II)]]
;
_journal_coeditor_code           SK3472
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              491
_journal_page_last               493
_journal_paper_doi               10.1107/S010827011300930X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C10 H16 N) [Cd Cl3]'
_chemical_formula_moiety         'C10 H16 N +, Cd Cl3 -'
_chemical_formula_sum            'C10 H16 Cd Cl3 N'
_chemical_formula_weight         368.99
_chemical_melting_point_gt       471
_chemical_melting_point_lt       472
_chemical_name_systematic
;
<i>catena</i>-Poly[benzyltrimethylammonium [tri-\m-chlorido-cadmium(II)]]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7538(14)
_cell_length_b                   22.852(5)
_cell_length_c                   8.9590(18)
_cell_measurement_reflns_used    12682
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.02
_cell_volume                     1382.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(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 Mercury2'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13516
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.408
_refine_ls_abs_structure_details 'Flack (1983), with 1482 Bijvoet Pairs'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_coef       0.0246(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0132P)^2^+0.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                2743
_reflns_number_total             3167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3472.cif
_cod_data_source_block           I
_cod_database_code               2018994
_cod_database_fobs_code          2018994