Tetra-μ-phenoxyacetato-bis[(acetonitrile)copper(II)](<i>Cu</i>—<i>Cu</i>)
Jiang, Guo-Qing; Li, Yi-Zhi; Wang, Su-Na; Li, Fei-Fei; Bai, Jun-Feng; Acta Crystallographica Section E 61 (2005) m1517–m1519; doi:10.1107/S1600536805021197

data_2206465
_publ_section_title
;
 Tetra-\m-phenoxyacetato-bis[(acetonitrile)copper(II)](<i>Cu</i>---<i>Cu</i>)
;
_journal_coeditor_code           IS6097
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1517
_journal_page_last               m1519
_journal_paper_doi               10.1107/S1600536805021197
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C8 H7 O3)4 (C2 H3 N)2]'
_chemical_formula_moiety         'C36 H34 Cu2 N2 O12'
_chemical_formula_sum            'C36 H34 Cu2 N2 O12'
_chemical_formula_weight         813.73
_chemical_name_systematic
;
Tetra-\m-phenoxyacetato-bis[(acetonitrile)copper(II)](Cu---Cu)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.261(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.064(4)
_cell_length_b                   7.6978(16)
_cell_length_c                   24.864(5)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.35
_cell_volume                     3611.0(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9410
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+1.55P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2539
_reflns_number_total             3544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206465
_cod_database_fobs_code          2206465