Pseudo-merohedrally twinned tetrakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(<i>N</i>-nitrocyanamidato-κ<i>N</i>)copper(II)
Díaz, Jesús García,; Kožíšek, Jozef; Fronc, Marek; Gatial, Anton; Svoboda, Ingrid; Langer, Vratislav; Acta Crystallographica Section C 61 (2005) m180–m182; doi:10.1107/S0108270105004956

data_2014925
_publ_section_title
;Pseudo-merohedrally twinned
 tetrakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(<i>N</i>-nitrocyanamidato-\k<i>N</i>)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m180
_journal_page_last               m182
_journal_paper_doi               10.1107/S0108270105004956
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C N3 O2)2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C14 H16 Cu N14 O4'
_chemical_formula_sum            'C14 H16 Cu N14 O4'
_chemical_formula_weight         507.95
_chemical_name_systematic
;
bis(N-nitrocyanamidato-\kN)tetrakis(1H-imidazole-\kN^3^)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                104.17(2)
_cell_angle_beta                 96.65(2)
_cell_angle_gamma                96.86(2)
_cell_formula_units_Z            4
_cell_length_a                   9.841(2)
_cell_length_b                   15.249(3)
_cell_length_c                   15.234(3)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.40
_cell_volume                     2175.5(8)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2003)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0360P)^2^+2.2497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7962
_reflns_number_total             8693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1193.cif
_cod_data_source_block           I
_cod_original_cell_volume        2175.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014925
_cod_database_fobs_code          2014925