Aquatrichlorido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-κ<i>N</i>^4^)copper(II) monohydrate
Zhou, Qinqin; Zhang, Yi; Acta Crystallographica Section E 68 (2012) m674–; doi:10.1107/S1600536812017205

data_2234593
_publ_section_title
;
 Aquatrichlorido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-\k<i>N</i>^4^)copper(II)
 monohydrate
;
_journal_coeditor_code           FJ2535
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m674
_journal_paper_doi               10.1107/S1600536812017205
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl3 (C8 H14 N3) (H2 O)], H2 O'
_chemical_formula_moiety         'C8 H16 Cl3 Cu N3 O, H2 O'
_chemical_formula_sum            'C8 H18 Cl3 Cu N3 O2'
_chemical_formula_weight         358.14
_chemical_name_systematic
;
Aquatrichlorido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-
\k<i>N</i>^4^)copper(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.301(5)
_cell_length_b                   8.2794(17)
_cell_length_c                   14.069(3)
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     2771.9(10)
_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      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13618
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+2.7164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2881
_reflns_number_total             3155
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2535.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234593
_cod_database_fobs_code          2234593