Bis[(2<i>S</i>,4<i>S</i>)-4-(2-hydroxyethyl)-2-methylpiperazine-1,4-diium] di-μ-chlorido-bis[trichloridocadmium(II)]
Rong, Tao; Acta Crystallographica Section E 67 (2011) m396–; doi:10.1107/S1600536811006945

data_2229815
_publ_section_title
;
 Bis[(2<i>S</i>,4<i>S</i>)-4-(2-hydroxyethyl)-2-methylpiperazine-1,4-diium]
 di-\m-chlorido-bis[trichloridocadmium(II)]
;
_journal_coeditor_code           RN2080
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_paper_doi               10.1107/S1600536811006945
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C7 H18 N2 O)2 [Cd2 Cl8]'
_chemical_formula_moiety         '2(C7 H18 N2 O 2+), Cd2 Cl8 4-'
_chemical_formula_sum            'C14 H36 Cd2 Cl8 N4 O2'
_chemical_formula_weight         800.86
_chemical_name_systematic
;
Bis[(2<i>S</i>,4<i>S</i>)-4-(2-hydroxyethyl)-2-methylpiperazine-1,4-diium]
di-\m-chlorido-bis[trichloridocadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0318(16)
_cell_length_b                   11.144(2)
_cell_length_c                   15.816(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.481035
_cell_measurement_theta_min      3.024538
_cell_volume                     1402.5(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14193
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.939
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0247
_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^+0.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                3008
_reflns_number_total             3217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2080.cif
_cod_data_source_block           I
_cod_original_cell_volume        1402.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229815
_cod_database_fobs_code          2229815