Tetrakis(μ-2-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(methanol-κ<i>O</i>)copper(II)]
Danish, Muhammad; Saleem, Iram; Tahir, M. Nawaz; Ahmad, Nazir; Raza, Abdur Rauf; Acta Crystallographica Section E 66 (2010) m528–; doi:10.1107/S1600536810013322

data_2225765
_publ_section_title
;
 Tetrakis(\m-2-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(methanol-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           BQ2206
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m528
_journal_paper_doi               10.1107/S1600536810013322
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C8 H7 O2)4 (C H4 O)2]'
_chemical_formula_moiety         'C34 H36 Cu2 O10'
_chemical_formula_sum            'C34 H36 Cu2 O10'
_chemical_formula_weight         731.71
_chemical_name_systematic
;Tetrakis(\m-2-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(methanol-
\k<i>O</i>)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                113.805(2)
_cell_angle_beta                 91.096(3)
_cell_angle_gamma                93.238(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7474(9)
_cell_length_b                   12.1403(11)
_cell_length_c                   14.1709(11)
_cell_measurement_reflns_used    5004
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.87
_cell_volume                     1687.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.306
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                5004
_reflns_number_total             8232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2206.cif
_cod_data_source_block           I
_cod_database_code               2225765
_cod_database_fobs_code          2225765