Bis(2,2'-bi-1<i>H</i>-imidazole)copper(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
Gaamoune, Bachir; Setifi, Zouaoui; Beghidja, Adel; El-Ghozzi, Malika; Setifi, Fatima; Avignant, Daniel; Acta Crystallographica Section E 66 (2010) m1044–m1045; doi:10.1107/S1600536810029752

data_2226915
_publ_section_title
;
 Bis(2,2'-bi-1<i>H</i>-imidazole)copper(II)
 bis(1,1,3,3-tetracyano-2-ethoxypropenide)
;
_journal_coeditor_code           HB5555
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1044
_journal_page_last               m1045
_journal_paper_doi               10.1107/S1600536810029752
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C6 H6 N4)2] (C9 H5 N4 O)2'
_chemical_formula_moiety         'C12 H12 Cu N8 2+, 2(C9 H5 N4 O -)'
_chemical_formula_sum            'C30 H22 Cu N16 O2'
_chemical_formula_weight         702.18
_chemical_name_systematic
;
Bis(2,2'-bi-1<i>H</i>-imidazole)copper(II)
bis(1,1,3,3-tetracyano-2-ethoxypropenide)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 117.086(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1001(8)
_cell_length_b                   26.1834(11)
_cell_length_c                   8.2185(7)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.78
_cell_volume                     1551.9(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8646
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1854
_reflns_number_total             3002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5555.cif
_cod_data_source_block           I
_cod_original_cell_volume        1551.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226915
_cod_database_fobs_code          2226915