The copper(i)/copper(ii) transition in complexes with 8-alkylthioquinoline based multidentate ligandsElectronic supplementary information (ESI) available. Schemes S1 and S2, Figs. S1‒S7, selected bond lengths and angles and preparation of complexes. See http://www.rsc.org/suppdata/dt/b2/b208120m/
Su, Cheng-Yong; Liao, Sen; Wanner, Matthias; Fiedler, Jan; Zhang, Cheng; Kang, Bei-Sheng; Kaim, Wolfgang; Dalton Transactions  (2003) 189–; doi:10.1039/b208120m

data_7031142
_publ_section_title
;
 The copper(i)/copper(ii) transition in complexes with
 8-alkylthioquinoline based multidentate ligandsElectronic supplementary
 information (ESI) available. Schemes S1 and S2, Figs. S1--S7, selected
 bond lengths and angles and preparation of complexes. See
 http://www.rsc.org/suppdata/dt/b2/b208120m/
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              189
_journal_paper_doi               10.1039/b208120m
_journal_year                    2003
_chemical_formula_sum            'C26 H20 B Cu F4 N3 O3 S2'
_chemical_formula_weight         636.92
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.433(2)
_cell_angle_beta                 92.278(2)
_cell_angle_gamma                104.610(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8943(10)
_cell_length_b                   11.4168(14)
_cell_length_c                   15.9474(19)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1331.8(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI AND OMEGA SCAN'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9015
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          7.397
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                4142
_reflns_number_total             6045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208120m.txt
_cod_data_source_block           22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031142