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_7031141
_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            'C30 H29 Cl2 Cu N3 O9 S3'
_chemical_formula_weight         806.18
_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
_cell_angle_alpha                85.358(2)
_cell_angle_beta                 88.564(2)
_cell_angle_gamma                78.686(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8552(10)
_cell_length_b                   13.429(2)
_cell_length_c                   16.843(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1736.4(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CCD area detector'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11733
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7854
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         0.034
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_all         0.2031
_refine_ls_wR_factor_obs         0.1720
_reflns_number_observed          4473
_reflns_number_total             7871
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208120m.txt
_cod_data_source_block           21
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031141