Bis{2,6-bis[1-(4-fluorophenylimino)ethyl]pyridine}-1κ^3^<i>N</i>,<i>N</i>',<i>N</i>'';3κ^3^<i>N</i>,<i>N</i>',<i>N</i>''-di-μ-chlorido-1:2κ^2^<i>Cl</i>:<i>Cl</i>;2:3κ^2^<i>Cl</i>:<i>Cl</i>-trichlorido-1κ<i>Cl</i>,2κ<i>Cl</i>,3κ<i>Cl</i>-2-copper(I)-1,3-dicopper(II)
Özdemir, Namık; Dinçer, Muharrem; Dayan, Osman; Çetinkaya, Bekir; Acta Crystallographica Section C 64 (2008) m224–m227; doi:10.1107/S0108270108012237

data_2016632
_publ_section_title
Bis{2,6-bis[1-(4-fluorophenylimino)ethyl]pyridine}-1\k^3^<i>N</i>,<i>N</i>',<i>N</i>'';3\k^3^<i>N</i>,<i>N</i>',<i>N</i>''-di-\m-chlorido-1:2\k^2^<i>Cl</i>:<i>Cl</i>;2:3\k^2^<i>Cl</i>:<i>Cl</i>-trichlorido-1\k<i>Cl</i>,2\k<i>Cl</i>,3\k<i>Cl</i>-2-copper(I)-1,3-dicopper(II)
_journal_coeditor_code           GA3087
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m224
_journal_page_last               m227
_journal_paper_doi               10.1107/S0108270108012237
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 Cl5 (C21 H17 N3 F2)2]'
_chemical_formula_moiety         'C42 H34 Cl5 Cu3 F4 N6'
_chemical_formula_sum            'C42 H34 Cl5 Cu3 F4 N6'
_chemical_formula_weight         1066.62
_chemical_name_systematic
;
Bis{2,6-bis[1-(4-fluorophenylimino)ethyl]pyridine}-
1\k^3^N,N',N'';3\k^3^N,N',N''-di-\m-chlorido-trichlorido-1\lCl,2\kCl,3\kCl-
copper(I)dicopper(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                 112.774(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4646(9)
_cell_length_b                   9.0930(3)
_cell_length_c                   28.0986(14)
_cell_measurement_reflns_used    43031
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.56
_cell_volume                     4349.9(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 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39069
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic stick'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0361P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6353
_reflns_number_total             8530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016632
_cod_database_fobs_code          2016632