Bis(<i>N</i>,<i>N</i>,<i>N</i>-trimethylethanaminium) bis(1,4-tetraselenido-κ^2^<i>Se</i>^1^,<i>Se</i>^4^)cadmate
Kim, Jaemyeong; Kim, Kang-Woo; Acta Crystallographica Section E 67 (2011) m394–; doi:10.1107/S1600536811007227

data_2229890
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>,<i>N</i>-trimethylethanaminium)
 bis(1,4-tetraselenido-\k^2^<i>Se</i>^1^,<i>Se</i>^4^)cadmate
;
_journal_coeditor_code           ZL2349
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m394
_journal_paper_doi               10.1107/S1600536811007227
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H14 N)2 [Cd (Se4)2]'
_chemical_formula_moiety         '2(C5 H14 N +), Cd Se8 2-'
_chemical_formula_sum            'C10 H28 Cd N2 Se8'
_chemical_formula_weight         920.42
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>,<i>N</i>-trimethylethanaminium)
bis(1,4-tetraselenido-\k^2^<i>Se</i>^1^,<i>Se</i>^4^)cadmate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.1740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5125(2)
_cell_length_b                   11.3273(2)
_cell_length_c                   16.7290(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.44
_cell_volume                     2361.39(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD ULTRA'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  Multilyar
_diffrn_radiation_source         'Turbo X-ray'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40764
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.252
_exptl_absorpt_correction_T_max  0.0413
_exptl_absorpt_correction_T_min  0.0098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polyhedral block'
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.848
_refine_ls_extinction_coef       0.00141(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.8487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4911
_reflns_number_total             5876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2349.cif
_cod_data_source_block           I
_cod_database_code               2229890
_cod_database_fobs_code          2229890