Tetra-μ-acetato-bis{[<i>N</i>-(4-methylphenyl)pyridine-3-carboxamide]copper(II)} ethanol disolvate
Shi, Chun-Yue; Ge, Chun-Hua; Song, Xi-Ming; Liu, Qi-Tao; Acta Crystallographica Section E 63 (2007) m2104–m2105; doi:10.1107/S1600536807032849

data_2214843
_publ_section_title
;Tetra-\m-acetato-bis{[<i>N</i>-(4-methylphenyl)pyridine-3-carboxamide]copper(II)}
 ethanol disolvate
;
_journal_coeditor_code           RZ2147
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2104
_journal_page_last               m2105
_journal_paper_doi               10.1107/S1600536807032849
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C13 H12 N2 O)2], 2C2 H6 O'
_chemical_formula_moiety         'C34 H36 Cu2 N4 O10, 2(C2 H6 O)'
_chemical_formula_sum            'C38 H48 Cu2 N4 O12'
_chemical_formula_weight         879.88
_chemical_name_systematic
;
Tetra-\m-acetato-bis{[<i>N</i>-(4-methylphenyl)pyridine-3-\
carboxamide]copper(II)} ethanol disolvate
;
_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                87.5385(10)
_cell_angle_beta                 84.0111(11)
_cell_angle_gamma                87.8028(11)
_cell_formula_units_Z            1
_cell_length_a                   8.3874(6)
_cell_length_b                   8.9727(7)
_cell_length_c                   13.4394(10)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.74
_cell_volume                     1004.39(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5652
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.6567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3592
_reflns_number_total             3863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2147.cif
_cod_data_source_block           I
_cod_original_cell_volume        1004.38(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2214843
_cod_database_fobs_code          2214843