Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis{[2-(2-furyl)-1-(2-furylmethyl)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]copper(II)}
Wang, Qiang; Bi, Cai-Feng; Wang, Da-Qi; Fan, Yu-Hua; Liu, Ji-Tian; Acta Crystallographica Section E 65 (2009) m867–m868; doi:10.1107/S1600536809025276

data_2222604
_publ_section_title
Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis{[2-(2-furyl)-1-(2-furylmethyl)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]copper(II)}
_journal_coeditor_code           BV2119
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m867
_journal_page_last               m868
_journal_paper_doi               10.1107/S1600536809025276
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C16 H12 N2 O2)2]'
_chemical_formula_moiety         'C40 H36 Cu2 N4 O12'
_chemical_formula_sum            'C40 H36 Cu2 N4 O12'
_chemical_formula_weight         891.81
_chemical_name_systematic
;
Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis{[2-(2-furyl)-1-(2-furylmethyl)-
1<i>H</i>-benzimidazole-\k<i>N</i>^3^]copper(II)}
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.8170(10)
_cell_angle_beta                 80.031(2)
_cell_angle_gamma                76.1680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6617(15)
_cell_length_b                   11.2779(19)
_cell_length_c                   19.233(2)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.716
_cell_measurement_theta_min      2.393
_cell_volume                     1958.2(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10261
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0617P)^2^+4.0885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                4761
_reflns_number_total             6802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1958.3(5)
_cod_database_code               2222604
_cod_database_fobs_code          2222604