Tetrakis(μ-phenylacetato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)copper(II)]
Kong, Li-Li; Huo, Li-Hua; Gao, Shan; Zhao, Jing-Gui; Acta Crystallographica Section E 61 (2005) m2289–m2290; doi:10.1107/S1600536805032150

data_2207409
_publ_section_title
Tetrakis(\m-phenylacetato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)copper(II)]
_journal_coeditor_code           XU6068
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2289
_journal_page_last               m2290
_journal_paper_doi               10.1107/S1600536805032150
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C8 H7 O2)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C38 H42 Cu2 N2 O10'
_chemical_formula_sum            'C38 H42 Cu2 N2 O10'
_chemical_formula_weight         813.84
_chemical_name_systematic
Tetrakis(\m-phenylacetato-\k^2^O:O')bis[(N,N-dimethylformamide-\kO)copper(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.291(3)
_cell_length_b                   17.569(4)
_cell_length_c                   15.791(3)
_cell_measurement_reflns_used    34692
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3771.8(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35794
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.043
_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^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                6302
_reflns_number_total             8596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6068.cif
_cod_data_source_block           I
_cod_original_cell_volume        3771.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207409
_cod_database_fobs_code          2207409