Toluene-Sandwiched Trinuclear Copper(I) and Silver(I) Triazolates and Phosphine Adducts of Dinuclear Copper(I) and Silver(I) Triazolates
H. V. Rasika Dias; Shreeyukta Singh; Charles F. Campana; Inorganic Chemistry 47 (2008) 3943–3945; doi:10.1021/ic800396t

data_4305122
_publ_contact_author_address
;Department of Chemistry and Biochemistry
The University of Texas at Arlington
Arlington, Texas 76019-0065, USA
;
_publ_contact_author_email       dias@uta.edu
_publ_contact_author_fax         817-272-3808
_publ_contact_author_name        'Prof. H. V. R. Dias'
_publ_contact_author_phone       817-272-3813
_publ_section_title
;
Toluene-Sandwiched Trinuclear Copper(I) and Silver(I) Triazolates and
Phosphine Adducts of Dinuclear Copper(I) and Silver(I) Triazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3943
_journal_page_last               3945
_journal_paper_doi               10.1021/ic800396t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H30 Cu2 F28 N6 P2'
_chemical_formula_weight         1459.84
_chemical_name_common            '[(3,5-(C3F7)2Tz)CuPPh3]2'
_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                94.087(1)
_cell_angle_beta                 101.956(1)
_cell_angle_gamma                108.698(1)
_cell_formula_units_Z            2
_cell_length_a                   12.8781(6)
_cell_length_b                   14.1927(6)
_cell_length_c                   16.6414(7)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.36
_cell_volume                     2787.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25987
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.044
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13259
_refine_ls_number_restraints     3283
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.137
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1610P)^2^+7.6798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                11393
_reflns_number_total             13259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800396t-file003_4.cif
_cod_data_source_block           cfc98s
_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_database_code               4305122