Bis(2-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(nitrito-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
Zhu, Run-Qiang; Acta Crystallographica Section E 67 (2011) m937–; doi:10.1107/S1600536811022367

data_2230896
_publ_section_title
;
 Bis(2-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(nitrito-\k^2^<i>O</i>,<i>O</i>')copper(II)
 dihydrate
;
_journal_coeditor_code           VN2010
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m937
_journal_paper_doi               10.1107/S1600536811022367
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O2)2 (C5 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C10 H16 Cu N6 O4, 2(H2 O)'
_chemical_formula_sum            'C10 H20 Cu N6 O6'
_chemical_formula_weight         383.86
_chemical_name_systematic
;
Bis(2-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(nitrito-
\k^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   12.960(6)
_cell_length_b                   17.635(7)
_cell_length_c                   7.288(3)
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.7941
_cell_volume                     1665.7(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16649
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0424P)^2^+0.3653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                1712
_reflns_number_total             1902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2010.cif
_cod_data_source_block           I
_cod_database_code               2230896
_cod_database_fobs_code          2230896