Copper(II) Complexes of Novel N-Alkylated Derivatives of cis,cis-1,3,5-Triaminocyclohexane. 1. Preparation and Structure
Gyungse Park; Junlong Shao; Frances H. Lu; Robin D. Rogers; N. Dennis Chasteen; Martin W. Brechbiel; Roy P. Planalp; Inorganic Chemistry 40 (2001) 4167–4175; doi:10.1021/ic000829e

data_4320135
_publ_section_title
;
 Copper(II) Complexes of Novel N-Alkylated Derivatives of
 cis,cis-1,3,5-Triaminocyclohexane. 1. Preparation and Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4167
_journal_page_last               4175
_journal_paper_doi               10.1021/ic000829e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     '[Cu(tach-Et3)Br0.8Cl1.2]'
_chemical_formula_sum            'C12 H27 Br0.8 Cl1.2 Cu N3'
_chemical_formula_weight         383.37
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2265(1)
_cell_length_b                   12.5313(1)
_cell_length_c                   15.3587(3)
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    173(2)
_cell_volume                     1583.31(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9500
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      '0.0461, 1.3522'
_refine_ls_wR_factor_all         0.1000
_refine_ls_wR_factor_obs         0.0900
_reflns_number_observed          1551
_reflns_number_total             1952
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000829e.cif
_cod_data_source_block           '[Cu(tach-Et3)Br0.8Cl1.2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C12 H27 Br0.80 Cl1.20 Cu N3'
_cod_database_code               4320135