Tetrakis(μ-4-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(ethanol-κ<i>O</i>)copper(II)](<i>Cu</i>—<i>Cu</i>)
Mollica Nardo, Viviana; Nicoló, Francesco; Saccà, Alessandro; Bruno, Giuseppe; Ielo, Ileana; Acta Crystallographica Section E 69 (2013) m221–; doi:10.1107/S1600536813006909

data_2237612
_publ_section_title
;
 Tetrakis(\m-4-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(ethanol-\k<i>O</i>)copper(II)](<i>Cu</i>---<i>Cu</i>)
;
_journal_coeditor_code           FJ2617
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m221
_journal_paper_doi               10.1107/S1600536813006909
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C7 H4 Cl O2) (C2 H6 O)2]'
_chemical_formula_moiety         'C32 H28 Cl4 Cu2 O10'
_chemical_formula_sum            'C32 H28 Cl4 Cu2 O10'
_chemical_formula_weight         841.42
_chemical_name_systematic
Tetrakis(\m-4-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(ethanol-\k<i>O</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                93.1750(10)
_cell_angle_beta                 103.8900(10)
_cell_angle_gamma                98.6880(10)
_cell_formula_units_Z            1
_cell_length_a                   6.57660(10)
_cell_length_b                   11.1792(2)
_cell_length_c                   12.4355(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.63
_cell_volume                     873.34(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36853
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4288
_reflns_number_total             5070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2617.cif
_cod_data_source_block           I
_cod_database_code               2237612
_cod_database_fobs_code          2237612