Dichloridobis[4,4,5,5-tetramethyl-2-(5-methyl-1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)-2-imidazoline-1-oxyl 3-oxide-κ<i>O</i>]copper(II)
Gao, Zhi Yong; Zhang, Wen Bei; Acta Crystallographica Section E 67 (2011) m1504–; doi:10.1107/S1600536811040475

data_2232151
_publ_section_title
;
 Dichloridobis[4,4,5,5-tetramethyl-2-(5-methyl-1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)-2-imidazoline-1-oxyl
 3-oxide-\k<i>O</i>]copper(II)
;
_journal_coeditor_code           BH2382
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1504
_journal_paper_doi               10.1107/S1600536811040475
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C11 H17 N4 O2)2]'
_chemical_formula_moiety         'C22 H34 Cl2 Cu N8 O4'
_chemical_formula_sum            'C22 H34 Cl2 Cu N8 O4'
_chemical_formula_weight         609.01
_chemical_name_systematic
;
Dichloridobis[4,4,5,5-tetramethyl-2-(5-methyl-1<i>H</i>-imidazol-4-yl-
\k<i>N</i>^3^)-2-imidazoline-1-oxyl 3-oxide-\k<i>O</i>]copper(II)
;
_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                 94.169(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9966(10)
_cell_length_b                   14.1981(18)
_cell_length_c                   12.9266(17)
_cell_measurement_reflns_used    5379
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.56
_cell_volume                     1463.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12447
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0595
_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^)+(0.1160P)^2^+1.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                2607
_reflns_number_total             3359
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bh2382.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232151
_cod_database_fobs_code          2232151