μ-Chlorido-bis({<i>N</i>-benzyl-<i>N</i>'-[2-(benzylamino)ethyl]ethane-1,2-diamine}chloridocopper(II)) chloride
Liu, Yu-Fen; Xia, Hai-Tao; Wang, Da-Qi; Yang, Shu-Ping; Acta Crystallographica Section E 63 (2007) m2805–m2806; doi:10.1107/S1600536807051434

data_2215755
_publ_section_title
;\m-Chlorido-bis({<i>N</i>-benzyl-<i>N</i>'-[2-(benzylamino)ethyl]ethane-1,2-diamine}chloridocopper(II))
 chloride
;
_journal_coeditor_code           BG2104
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2805
_journal_page_last               m2806
_journal_paper_doi               10.1107/S1600536807051434
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Cl3 (C18 H25 N3)2] Cl'
_chemical_formula_moiety         'C36 H50 Cl3 Cu2 N6 +, Cl -'
_chemical_formula_sum            'C36 H50 Cl4 Cu2 N6'
_chemical_formula_weight         835.70
_chemical_name_systematic
;
\m-Chlorido-bis({<i>N</i>-benzyl-<i>N</i>'-[2-(benzylamino)ethyl]ethane-
1,2-diamine}chloridocopper(II))
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 113.926(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.584(3)
_cell_length_b                   7.4506(11)
_cell_length_c                   11.5739(15)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.306
_cell_measurement_theta_min      2.87
_cell_volume                     2016.6(5)
_computing_cell_refinement       '<i>SMART</i> (Siemens, 1996)'
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.400
_refine_ls_abs_structure_details 'Flack (1983), 1474 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1758
_reflns_number_total             3398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2215755
_cod_database_fobs_code          2215755