Dichloro[<i>trans</i>-(1<i>R</i>,2<i>R</i>)-<i>N,N,N</i>',<i>N</i>'-tetramethylcyclohexane-1,2-diamine]copper(II)
Svitlana V. Pavlova; Wen, Yuh-Sheng; Sunney I. Chan; Acta Crystallographica Section E 59 (2003) m792–m793; doi:10.1107/S1600536803017264

data_2202561
_publ_section_title
Dichloro[<i>trans</i>-(1<i>R</i>,2<i>R</i>)-<i>N,N,N</i>',<i>N</i>'-tetramethylcyclohexane-1,2-diamine]copper(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m792
_journal_page_last               m793
_journal_paper_doi               10.1107/S1600536803017264
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu Cl2 (C10 H22 N2)]'
_chemical_formula_moiety         'C10 H22 Cl2 Cu1 N2'
_chemical_formula_sum            'C10 H22 Cl2 Cu N2'
_chemical_formula_weight         304.74
_chemical_name_systematic
Dichloro[trans-(1R,2R)-N,N,N',N'-tetramethylcyclohexane-1,2-diamine]copper(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                 118.939(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8574(8)
_cell_length_b                   10.5950(10)
_cell_length_c                   8.0634(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      17.08
_cell_measurement_theta_min      8.72
_cell_volume                     662.22(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_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  0.09
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1379
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.663
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0748P)^2^+6.5193P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                1225
_reflns_number_total             1289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6210.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        662.20(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2202561
_cod_database_fobs_code          2202561