Bis[μ-bis(imidazol-1-yl)methane]bis[aqua(oxalato)copper(II)] dihydrate
Shouwen Jin; Daqi Wang; Acta Crystallographica Section E 63 (2007) m2755–m2756; doi:10.1107/S1600536807050465

data_2215803
_publ_section_title
;
 Bis[\m-bis(imidazol-1-yl)methane]bis[aqua(oxalato)copper(II)]
 dihydrate
;
_journal_coeditor_code           BT2533
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2755
_journal_page_last               m2756
_journal_paper_doi               10.1107/S1600536807050465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C2 O4)2 (C7 H8 N4)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C18 H20 Cu2 N8 O10 , 2H2 O'
_chemical_formula_sum            'C18 H24 Cu2 N8 O12'
_chemical_formula_weight         671.53
_chemical_name_systematic
;
bis[\m-bis(imidazol-1-yl)methane]bis[aqua(oxalato)copper(II)] dihydrate
;
_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
_cell_angle_alpha                117.964(4)
_cell_angle_beta                 104.582(5)
_cell_angle_gamma                91.773(5)
_cell_formula_units_Z            1
_cell_length_a                   7.970(4)
_cell_length_b                   9.770(4)
_cell_length_c                   9.913(4)
_cell_measurement_reflns_used    2374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.037
_cell_measurement_theta_min      2.397
_cell_volume                     649.7(5)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.4874
_exptl_absorpt_correction_T_min  0.4526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.49
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0326P)^2^+0.2553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1997
_reflns_number_total             2248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2533.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215803
_cod_database_fobs_code          2215803