Tetrakis[μ-2-(methoxycarbonyl)benzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^]bis[(acetonitrile-κ<i>N</i>)copper(II)](<i>Cu</i>—<i>Cu</i>)
Wang, Jing-lin; Wang, Cai-rong; Wang, Zhi-jun; Yang, Bin-sheng; Acta Crystallographica Section E 69 (2013) m19–; doi:10.1107/S1600536812049410

data_2237195
_publ_section_title
;
 Tetrakis[\m-2-(methoxycarbonyl)benzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^]bis[(acetonitrile-\k<i>N</i>)copper(II)](<i>Cu</i>---<i>Cu</i>)
;
_journal_coeditor_code           LR2089
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m19
_journal_paper_doi               10.1107/S1600536812049410
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C9 H7 O4)4 (C2 H3 N)2]'
_chemical_formula_moiety         'C40 H34 Cu2 N2 O16'
_chemical_formula_sum            'C40 H34 Cu2 N2 O16'
_chemical_formula_weight         925.77
_chemical_name_systematic
;
Tetrakis[\m-2-(methoxycarbonyl)benzoato-
\k^2^<i>O</i>^1^:<i>O</i>^1'^]bis[(acetonitrile-
\k<i>N</i>)copper(II)](<i>Cu</i>---<i>Cu</i>)
;
_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                104.7740(10)
_cell_angle_beta                 108.061(2)
_cell_angle_gamma                91.1520(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2332(10)
_cell_length_b                   10.5730(13)
_cell_length_c                   12.6673(15)
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.643
_cell_measurement_theta_min      2.274
_cell_volume                     1007.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5143
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0576P)^2^+0.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2906
_reflns_number_total             3466
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2089.cif
_cod_data_source_block           I
_cod_database_code               2237195
_cod_database_fobs_code          2237195