1,1,4,4-Tetramethylpiperazinium tetraiodidocadmate(II)
Guo, Hong-Xu; Wu, Shu-Zhen; Cai, Mei-Shuang; Yao, Shan-Shan; Acta Crystallographica Section E 63 (2007) m2747–m2747; doi:10.1107/S1600536807050180

data_2215780
_publ_section_title
;
 1,1,4,4-Tetramethylpiperazinium tetraiodidocadmate(II)
;
_journal_coeditor_code           BI2243
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2747
_journal_page_last               m2747
_journal_paper_doi               10.1107/S1600536807050180
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C8 H20 N2) [Cd I4]'
_chemical_formula_moiety         'C8 H20 N2 2+, Cd I4 2-'
_chemical_formula_sum            'C8 H20 Cd I4 N2'
_chemical_formula_weight         764.26
_chemical_name_systematic
;
1,1,4,4-Tetramethylpiperazinium tetraiodidocadmium(II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 96.326(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.777(4)
_cell_length_b                   7.772(4)
_cell_length_c                   12.184(6)
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.54
_cell_volume                     920.2(8)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics
;
SHELXTL (Siemens, 1994) and DIAMOND (Brandenburg, 2004)
;
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5322
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.877
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0397P)^2^+1.5636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1869
_reflns_number_total             2118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2243.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2215780
_cod_database_fobs_code          2215780