Di-μ-nitrito-κ^4^<i>O</i>:<i>O</i>-bis[bis(1-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)(nitrito-κ<i>O</i>)copper(II)]
Zhu, Run-Qiang; Acta Crystallographica Section E 67 (2011) m869–; doi:10.1107/S1600536811020745

data_2230801
_publ_section_title
;
 Di-\m-nitrito-\k^4^<i>O</i>:<i>O</i>-bis[bis(1-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(nitrito-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           MW2004
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m869
_journal_paper_doi               10.1107/S1600536811020745
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (N O2)4 (C5 H8 N2)4]'
_chemical_formula_moiety         'C20 H32 Cu2 N12 O8'
_chemical_formula_sum            'C20 H32 Cu2 N12 O8'
_chemical_formula_weight         695.64
_chemical_name_systematic
;
Di-\m-nitrito-\k^4^<i>O</i>:<i>O</i>-bis[bis(1-ethyl-1<i>H</i>-
imidazole-\k<i>N</i>^3^)(nitrito-\k<i>O</i>)copper(II)]
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.136(7)
_cell_length_b                   28.136(7)
_cell_length_c                   7.669(2)
_cell_measurement_reflns_used    7423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.2882
_cell_volume                     6071(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini CCD'
_diffrn_measurement_method       \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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            31845
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0575P)^2^+9.3008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3188
_reflns_number_total             3462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-I 4ad '
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2230801
_cod_database_fobs_code          2230801