A one-dimensional ladder-like six-coordinate cadmium polymer: <i>catena</i>-poly[bis[(<i>S</i>)-2-methylpiperazine-1,4-diium] [bis[trichloridocadmium(II)]-di-μ~3~-chlorido]]
Wu, De-Hong; Acta Crystallographica Section C 70 (2014) 445–448; doi:10.1107/S205322961400655X

data_2019470
_publ_section_title
;
 A one-dimensional ladder-like six-coordinate cadmium polymer:
 <i>catena</i>-poly[bis[(<i>S</i>)-2-methylpiperazine-1,4-diium]
 [bis[trichloridocadmium(II)]-di-\m~3~-chlorido]]
;
_journal_coeditor_code           WQ3059
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              445
_journal_page_last               448
_journal_paper_doi               10.1107/S205322961400655X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C5 H14 N2) [Cd Cl4]'
_chemical_formula_moiety         '(C5 H15 N2 2+), Cd Cl4 4-'
_chemical_formula_sum            'C5 H14 Cd Cl4 N2'
_chemical_formula_weight         356.38
_chemical_name_systematic
;
<i>catena</i>-Poly[bis[(<i>S</i>)-2-methylpiperazine-1,4-diium]
[bis[trichloridocadmium(II)]-di-\m~3~-chlorido]]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   13.342(7)
_cell_length_b                   5.853(3)
_cell_length_c                   15.404(8)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.64
_cell_volume                     1202.9(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12240
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.568
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_coef       0.0058(4)
_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   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                2654
_reflns_number_total             2758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3059sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019470.cif.'
_cod_original_formula_sum        'C5 H14 Cd1 Cl4 N2'
_cod_database_code               2019470
_cod_database_fobs_code          2019470