[(Triethylenetetramine)copper(II)]-μ-cyanido-κ^2^<i>N</i>:<i>C</i>-[bis(cyanido-κ<i>C</i>)copper(I)]
Corfield, Peter W. R.; Grillo, Scott A.; Umstott, Nancy S.; Acta Crystallographica Section E 68 (2012) m1532–m1533; doi:10.1107/S1600536812047745

data_2236956
_publ_section_title
;
 [(Triethylenetetramine)copper(II)]-\m-cyanido-\k^2^<i>N</i>:<i>C</i>-[bis(cyanido-\k<i>C</i>)copper(I)]
;
_journal_coeditor_code           LH5552
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1532
_journal_page_last               m1533
_journal_paper_doi               10.1107/S1600536812047745
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C N)3 (C6 H18 N4)]'
_chemical_formula_moiety         'C9 H18 Cu2 N7'
_chemical_formula_sum            'C9 H18 Cu2 N7'
_chemical_formula_weight         351.38
_chemical_name_systematic
'[(Triethylenetetramine)copper(II)]-\m-cyanido-\k^2^<i>N</i>:<i>C</i>-[bis(cyanido-\k<i>C</i>)copper(I)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.84(3)
_cell_angle_beta                 73.78(3)
_cell_angle_gamma                83.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.363(3)
_cell_length_b                   8.741(6)
_cell_length_c                   11.492(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      41
_cell_measurement_theta_min      23.5
_cell_volume                     692.8(7)
_computing_cell_refinement       'locally modified program  (Corfield, 1984)'
_computing_data_collection       'locally modified program  (Corfield, 1984)'
_computing_data_reduction
;
cell refinements and data reduction follow procedures in
(Corfield <i>et al.</i>, 1973); data were averaged with SORTAV
(Blessing, 1989)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and <i>XABS2</i> (Parkin <i>et al.</i>, 1995)'
_computing_structure_solution    'locally modified program (Corfield, 1984)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'GE 1/4 circle manual'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2734
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0.2(2)
_diffrn_standards_interval_count 22
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.75
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Busing & Levy, 1957)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      1.684(2)
_exptl_crystal_density_method
;
flotation in 1,2-dibromoethane/carbon tetrachloride mixtures
;
_exptl_crystal_description       'diamond plate'
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.560
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1975
_reflns_number_total             2060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5552.cif
_cod_data_source_block           I
_cod_database_code               2236956
_cod_database_fobs_code          2236956