Tetra-μ-1,1'-dimethyl-2,2'-bi-1<i>H</i>-imidazole-bis[aquacopper(II)] tetranitrate hexahydrate
Letitia M. Gruia; Fernande D. Rochon; André L. Beauchamp; Acta Crystallographica Section E 62 (2006) m617–m619; doi:10.1107/S1600536806006490

data_2208361
_publ_section_title
;
 Tetra-\m-1,1'-dimethyl-2,2'-bi-1<i>H</i>-imidazole-bis[aquacopper(II)]
 tetranitrate hexahydrate
;
_journal_coeditor_code           IS2005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m617
_journal_page_last               m619
_journal_paper_doi               10.1107/S1600536806006490
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C8 H10 N4)4 (H2 O)2] (N O3)4, 6H2 O'
_chemical_formula_moiety         'C32 H44 Cu2 N16 O2 4+, 4N O3 -, 6H2 O'
_chemical_formula_sum            'C32 H56 Cu2 N20 O20'
_chemical_formula_weight         1168.05
_chemical_name_systematic
;
Tetra-\m-1,1'-dimethyl-2,2'-bi-1H-imidazole-bis[aquacopper(II)]
tetranitrate hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3104(2)
_cell_length_b                   22.0240(2)
_cell_length_c                   11.07250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      20.00
_cell_volume                     4917.62(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRC-2 (Ahmed <i>et al.</i>,  1973)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.190
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33942
_diffrn_reflns_theta_full        70.58
_diffrn_reflns_theta_max         70.58
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0.17
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(ABSORP in NRCVAX; Gabe <i>et al.</i>,  1989)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.981
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.124P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                3670
_reflns_number_total             4727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2005.cif
_cod_data_source_block           I
_cod_original_cell_volume        4917.61(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2208361
_cod_database_fobs_code          2208361