Bis{μ-2,4-di-<i>tert</i>-butyl-6-[3-(1<i>H</i>-imidazol-1-yl)propyliminomethyl]phenolato}bis[acetatocopper(II)]
Şahin, Onur; Büyükgüngör, Orhan; Ulusoy, Mahmut; Çetinkaya, Bekir; Acta Crystallographica Section E 64 (2008) m51–m51; doi:10.1107/S1600536807063283

data_2216971
_publ_section_title
Bis{\m-2,4-di-<i>tert</i>-butyl-6-[3-(1<i>H</i>-imidazol-1-yl)propyliminomethyl]phenolato}bis[acetatocopper(II)]
_journal_coeditor_code           CF2164
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m51
_journal_page_last               m51
_journal_paper_doi               10.1107/S1600536807063283
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C21 H30 N3 O)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C46 H66 Cu2 N6 O6'
_chemical_formula_sum            'C46 H66 Cu2 N6 O6'
_chemical_formula_weight         926.13
_chemical_name_systematic
;
Bis{\m-2,4-di-tert-butyl-6-[3-(1H-imidazol-1-
yl)propyliminomethyl]phenolato}bis[acetatocopper(II)]
;
_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                 116.502(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1745(11)
_cell_length_b                   10.2898(8)
_cell_length_c                   19.0850(17)
_cell_measurement_reflns_used    29181
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      1.61
_cell_volume                     2491.1(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'rotation method'
_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  0.1670
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34842
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2485
_reflns_number_total             4905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2216971
_cod_database_fobs_code          2216971