Bis{μ-5-(diethylamino)-2-[(2-oxidoethoxy)iminomethyl]phenolato}dicopper(II) acetone solvate
Dong, Wen-Kui; Chen, Xiao; He, Xue-Ni; Tang, Xiao-Lu; Lv, Zhong-Wu; Acta Crystallographica Section E 64 (2008) m1133–; doi:10.1107/S1600536808024707

data_2219335
_publ_section_title
;
 Bis{\m-5-(diethylamino)-2-[(2-oxidoethoxy)iminomethyl]phenolato}dicopper(II)
 acetone solvate
;
_journal_coeditor_code           GK2162
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1133
_journal_paper_doi               10.1107/S1600536808024707
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C13 H18 N2 O3)2], C3 H6 O'
_chemical_formula_moiety         'C26 H36 Cu2 N4 O6, C3 H6 O'
_chemical_formula_sum            'C29 H42 Cu2 N4 O7'
_chemical_formula_weight         685.75
_chemical_name_systematic
;
Bis{\m-5-(diethylamino)-2-[(2-oxidoethoxy)iminomethyl]phenolato}dicopper(II)
acetone solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.633(3)
_cell_length_b                   11.6045(14)
_cell_length_c                   13.0738(17)
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.37
_cell_volume                     3054.5(7)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14726
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.5502
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2290
_reflns_number_gt                2967
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2162.cif
_cod_data_source_block           I
_cod_original_cell_volume        3054.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219335
_cod_database_fobs_code          2219335