Bistable Copper Complexes of Bis-thia-bis-quinoline Ligands
Valeria Amendola; Carlo Mangano; Piersandro Pallavicini; Michele Zema; Inorganic Chemistry 42 (2003) 6056–6062; doi:10.1021/ic025690h

data_4314204
_publ_section_title
;
 Bistable Copper Complexes of Bis-thia-bis-quinoline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6056
_journal_page_last               6062
_journal_paper_doi               10.1021/ic025690h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C22 H20 Cl1 Cu1 N2 O4 S2'
_chemical_formula_sum            'C22 H20 Cl Cu N2 O4 S2'
_chemical_formula_weight         539.51
_chemical_name_systematic
;
  ?
;
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_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
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_cell_angle_beta                 68.577(15)
_cell_angle_gamma                77.50(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0391(13)
_cell_length_b                   11.188(12)
_cell_length_c                   12.027(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.21
_cell_measurement_theta_min      4.89
_cell_volume                     1135.6(14)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6905
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
  'North, Philips & Matthews (1968)'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
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_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0356P)^2^+0.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
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_reflns_number_gt                3436
_reflns_number_total             6611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025690h.cif
_cod_data_source_block           amen4
_cod_original_cell_volume        1135.5(12)
_cod_database_code               4314204