Dichlorido[(<i>R</i>,<i>R</i>)-<i>N</i>^1^,<i>N</i>^1^,<i>N</i>^2^-tribenzylcyclohexane-1,2-diamine-κ^2^<i>N</i>^1^,<i>N</i>^2^]copper(II)
Nguyen, Quang Trung; Jeong, Jong Hwa; Acta Crystallographica Section E 66 (2010) m565–; doi:10.1107/S1600536810014054

data_2225961
_publ_section_title
;
 Dichlorido[(<i>R</i>,<i>R</i>)-<i>N</i>^1^,<i>N</i>^1^,<i>N</i>^2^-tribenzylcyclohexane-1,2-diamine-\k^2^<i>N</i>^1^,<i>N</i>^2^]copper(II)
;
_journal_coeditor_code           RK2198
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m565
_journal_paper_doi               10.1107/S1600536810014054
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Cl2 (C27 H32 N2)]'
_chemical_formula_moiety         'C27 H32 Cl2 Cu N2'
_chemical_formula_sum            'C27 H32 Cl2 Cu N2'
_chemical_formula_weight         519.00
_chemical_name_systematic
;
Dichlorido[(<i>R</i>,<i>R</i>)-<i>N</i>^1^,<i>N</i>^1^,<i>N</i>^2^-
tribenzylcyclohexane-1,2-diamine-\k^2^<i>N</i>^1^,<i>N</i>^2^]copper(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                   10.5806(7)
_cell_length_b                   15.4409(8)
_cell_length_c                   16.2579(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2656.1(3)
_computing_cell_refinement       '<i>CAD4</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD4</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>XCAD</i> (McArdle, 1999)'
_computing_molecular_graphics    '<i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement
'<i>SHELXS97</i> [SHELXL97?] (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5793
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(<i>ABSCALC</i>; McArdle & Daly, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.241
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0488P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                3885
_reflns_number_total             4931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2198.cif
_cod_data_source_block           I
_cod_database_code               2225961
_cod_database_fobs_code          2225961