μ-Cyanido-κ^2^<i>C</i>:<i>N</i>-dicyanido-κ^2^<i>C</i>-bis(<i>N</i>-ethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II)copper(I)
Corfield, Peter W. R.; Michalski, Joseph F.; Acta Crystallographica Section E 70 (2014) m76–m77; doi:10.1107/S160053681400172X

data_2239006
_publ_section_title
;
 \m-Cyanido-\k^2^<i>C</i>:<i>N</i>-dicyanido-\k^2^<i>C</i>-bis(<i>N</i>-ethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)copper(I)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m76
_journal_page_last               m77
_journal_paper_doi               10.1107/S160053681400172X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 (C N)3 (C4 H12 N2)2]'
_chemical_formula_moiety         'C11 H24 Cu2 N7'
_chemical_formula_sum            'C11 H24 Cu2 N7'
_chemical_formula_weight         381.45
_chemical_name_systematic
;
\m-Cyanido-\k^2^<i>C</i>:<i>N</i>-dicyanido-\k^2^<i>C</i>-bis(<i>N</i>-ethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)copper(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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                 91.520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4250(10)
_cell_length_b                   9.679(2)
_cell_length_c                   15.205(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      19.07
_cell_measurement_theta_min      4.98
_cell_volume                     1680.8(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_reduction
;
data reduction followed procedures in Corfield <i>et al.</i> (1973);
data were averaged with a local version of SORTAV (Blessing, 1989)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(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       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3737
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        2.3(6)
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  0.5868
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Busing & Levy, 1957)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      1.497(2)
_exptl_crystal_density_method
;
Flotation in 1,2-dibromopropane/toluene mixtures.
Four independent determinations were made.
The observed density measurements were systematically 0.7% low, perhaps
due to the presence of occlusions in crystals that were large enough to use
for density measurements.
;
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0000P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                1674
_reflns_number_total             1835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5680sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239006
_cod_database_fobs_code          2239006