1-Chloromethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocuprate(II)
Rong, Tao; Acta Crystallographica Section E 67 (2011) m889–; doi:10.1107/S1600536811020782

data_2230857
_publ_section_title
;
 1-Chloromethyl-1,4-diazoniabicyclo[2.2.2]octane
 tetrachloridocuprate(II)
;
_journal_coeditor_code           SI2354
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m889
_journal_paper_doi               10.1107/S1600536811020782
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C7 H15 Cl N2) [Cu Cl4]'
_chemical_formula_moiety         'C7 H15 Cl N2 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C7 H15 Cl5 Cu N2'
_chemical_formula_weight         368.00
_chemical_name_systematic
;
1-Chloromethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocuprate(II)
;
_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                   9.878(4)
_cell_length_b                   11.167(4)
_cell_length_c                   12.201(4)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.4724
_cell_volume                     1345.9(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6091
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.4662
_diffrn_reflns_theta_min         2.4724
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.364
_refine_ls_abs_structure_details 'Flack (1983), with 1298 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                2865
_reflns_number_total             3072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2354.cif
_cod_data_source_block           I
_cod_original_cell_volume        1345.9(8)
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_formula_sum        'C7 H15 Cl5 Cu N2 '
_cod_database_code               2230857
_cod_database_fobs_code          2230857