Synthesis, Characterization, and Tautomerism of Four Novel Copper(I) Complexes from 3-Hydroxy-3-(p-R-phenyl)-2-propenedithioic Acids
Iván García-Orozco; José G. López-Cortés; M. Carmen Ortega-Alfaro; Rubén Alfredo Toscano; Guillermo Penieres-Carrillo; Cecilio Alvarez-Toledano; Inorganic Chemistry 43 (2004) 8572–8576; doi:10.1021/ic0488132

data_4312211
_publ_contact_author
;
      Cecilio Alvarez-Toledano
      Instituto de Qu\'imica
      Universidad Nacional Aut\'onoma de M\'exico
      Circuito Exterior, Ciudad Universitaria
      Apartado Postal 70-213
      M\'exico, D. F. 04510, M\'exico 
;
_publ_contact_author_email       cecilio@servidor.unam.mx
_publ_contact_author_fax         '5255 5616 2217'
_publ_contact_author_phone       '5255 5622 4513'
_publ_section_title
;
 Synthesis, Characterization, and Tautomerism of Four Novel Copper(I)
 Complexes from 3-Hydroxy-3-(p-R-phenyl)-2-propenedithioic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8572
_journal_page_last               8576
_journal_paper_doi               10.1021/ic0488132
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C46 H39 Cu O P2 S2'
_chemical_formula_weight         797.37
_chemical_name_systematic
; 
Bis(triphenylphosphine-P)-(3-Hydroxy-3-(4-methylphenyl)-2-propen
dithioate-S,S')copper(I)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.750(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.947(2)
_cell_length_b                   10.828(2)
_cell_length_c                   26.508(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.00
_cell_volume                     3998.6(10)
_computing_cell_refinement       'XSCANS ver 2.1 1993'
_computing_data_collection       'XSCANS ver 2.1 1993'
_computing_data_reduction        'XSCANS ver 2.1 1993'
_computing_molecular_graphics    'SHELXTL V 6.10'
_computing_publication_material  'SHELXTL V 6.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Siemens P4/PC diffractometer'
_diffrn_measurement_method       \q:2\q
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7344
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.0131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                3861
_reflns_number_total             7034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488132si20040826_115634.cif
_cod_data_source_block           compound2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.0131P] 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^)+(0.0351P)^2^+1.0131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3998.6(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4312211