Dichlorido-1κ<i>Cl</i>,3κ<i>Cl</i>-bis{μ-2,2'-[propane-1,3-diylbis(iminomethylene)]diphenolato}-1:2κ^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';2:3κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricopper(II)
Ateş, Bürke Meltem; Ercan, Filiz; Svoboda, Ingrid; Fuess, Hartmut; Atakol, Orhan; Acta Crystallographica Section E 64 (2008) m481–m482; doi:10.1107/S1600536808003048

data_2217764
_publ_section_title
Dichlorido-1\k<i>Cl</i>,3\k<i>Cl</i>-bis{\m-2,2'-[propane-1,3-diylbis(iminomethylene)]diphenolato}-1:2\k^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';2:3\k^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricopper(II)
_journal_coeditor_code           FI2056
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m481
_journal_page_last               m482
_journal_paper_doi               10.1107/S1600536808003048
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 (C17 H20 N2 O2)2 Cl2]'
_chemical_formula_moiety         'C34 H40 Cl2 Cu3 N4 O4'
_chemical_formula_sum            'C34 H40 Cl2 Cu3 N4 O4'
_chemical_formula_weight         830.25
_chemical_name_systematic
;
Dichlorido-1\kCl,3\kCl-bis{\m-2,2'-[propane-1,3-
diylbis(iminomethylene)]diphenolato}-
1:2\k^6^O,N,N',O':O,O';2:3\k^6^O,O':O,N,N',O'-tricopper(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.959(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0189(7)
_cell_length_b                   15.3861(8)
_cell_length_c                   10.7441(8)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.406
_cell_measurement_theta_min      2.398
_cell_volume                     1742.3(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2002)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.1376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                2969
_reflns_number_total             3481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217764
_cod_database_fobs_code          2217764