Copper(II) complexes of thioether-substituted salcyen and salcyan derivatives and their silver(I) adducts.
Sylvestre, Isabelle; Wolowska, Joanna; Kilner, Colin A.; McInnes, Eric J. L.; Halcrow, Malcolm A.; Dalton transactions (Cambridge, England : 2003)  (2005) 3241–3249; doi:10.1039/b505972k

data_7008683
_publ_section_title
;
 Copper(II) complexes of thioether-substituted salcyen and salcyan
 derivatives and their silver(I) adducts.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3241
_journal_page_last               3249
_journal_paper_doi               10.1039/b505972k
_journal_year                    2005
_chemical_formula_moiety
'C40 H44 Ag B Cu F4 N2 O2 S2, B F4, 1.45[C2 H3 N]'
_chemical_formula_sum            'C42.9 H48.35 Ag B Cu F4 N3.45 O2 S2'
_chemical_formula_weight         966.64
_chemical_name_systematic
;
[N,N'-bis(2-hydroxy-3-phenylsunlfanyl-5-tert-butylbenzylidene)-trans-
1,2-dicyclohexylamino]copper(II)silver(I) tetrafluoroborate acetonitrile
solvate
;
_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                89.8338(6)
_cell_angle_beta                 84.3792(6)
_cell_angle_gamma                79.3241(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4806(1)
_cell_length_b                   14.8652(2)
_cell_length_c                   17.4574(3)
_cell_measurement_reflns_used    39767
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.34
_cell_volume                     2152.03(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector scans'
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39767
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the
program SORTAV. See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0062(11)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0880P)^2^+3.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                8143
_reflns_number_total             9801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505972k.txt
_cod_data_source_block           c:\datasets\leeds\is180\is180
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C42.90 H48.35 Ag B Cu F4 N3.45 O2 S2'
_cod_database_code               7008683