[<i>N</i>-(1-Azanidyl-2,2,2-trichloroethylidene)-2,2,2-trichloroethanimidamide]copper(II)
Shikhaliyev, Namig G.; Maharramov, Abel M.; Muzalevskiy, Vasily M.; Nenajdenko, Valentine G.; Khrustalev, Victor N.; Acta Crystallographica Section E 68 (2012) m1220–m1221; doi:10.1107/S1600536812036124

data_2236056
_publ_section_title
;
 [<i>N</i>-(1-Azanidyl-2,2,2-trichloroethylidene)-2,2,2-trichloroethanimidamide]copper(II)
;
_journal_coeditor_code           AA2069
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1220
_journal_page_last               m1221
_journal_paper_doi               10.1107/S1600536812036124
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C4 H2 Cl6 N3)2]'
_chemical_formula_moiety         'C8 H4 Cl12 Cu N6'
_chemical_formula_sum            'C8 H4 Cl12 Cu N6'
_chemical_formula_weight         673.11
_chemical_name_systematic
;
[<i>N</i>-(1-Azanidyl-2,2,2-trichloroethylidene)-2,2,2-
trichloroethanimidamide]copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.475(5)
_cell_angle_beta                 97.525(5)
_cell_angle_gamma                103.662(5)
_cell_formula_units_Z            1
_cell_length_a                   5.9317(17)
_cell_length_b                   9.078(3)
_cell_length_c                   10.831(3)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.36
_cell_volume                     552.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5662
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0465
_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^)+(0.076P)^2^+0.84P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2108
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2069.cif
_cod_data_source_block           I
_cod_database_code               2236056
_cod_database_fobs_code          2236056