Trinuclear Silver(I) Complexes of Fluorinated Pyrazolates
H. V. Rasika Dias; Chammi S. Palehepitiya Gamage; Jeremy Keltner; Himashinie V. K. Diyabalanage; Ivan Omari; Yvonne Eyobo; Nadeeka R. Dias; Nathan Roehr; Lesly McKinney; Theresa Poth; Inorganic Chemistry 46 (2007) 2979–2987; doi:10.1021/ic062374k

data_4307866
_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
;
Trinuclear Silver(I) Complexes of Fluorinated Pyrazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2979
_journal_page_last               2987
_journal_paper_doi               10.1021/ic062374k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C92.5 H35 Ag15 F90 N30'
_chemical_formula_weight         4894.56
_chemical_name_common            {[3,5-(CF3)2Pz]Ag}3-0.5tol
_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                77.841(1)
_cell_angle_beta                 75.896(1)
_cell_angle_gamma                89.568(1)
_cell_formula_units_Z            2
_cell_length_a                   13.1022(5)
_cell_length_b                   22.6659(8)
_cell_length_c                   23.6928(9)
_cell_measurement_reflns_used    8875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.38
_cell_volume                     6663.8(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52702
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_T_max  0.7785
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             4630
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2130
_refine_ls_number_reflns         25911
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+14.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                23244
_reflns_number_total             25911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062374ksi20070206_075347_1.cif
_cod_data_source_block           dias301s
_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        'C92.50 H35 Ag15 F90 N30'
_cod_database_code               4307866