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_4307868
_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            'C24 H30 Ag3 F9 N6'
_chemical_formula_weight         897.15
_chemical_name_common            {[3-CF3,5-tBuPz]Ag}3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.223(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.452(2)
_cell_length_b                   10.0648(17)
_cell_length_c                   21.350(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.43
_cell_measurement_theta_min      1.95
_cell_volume                     3100.6(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_method       '\w 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4947
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.5160
_exptl_absorpt_correction_T_min  0.4414
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0302P)^2^+2.1588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                3244
_reflns_number_total             3805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062374ksi20070206_075347_3.cif
_cod_data_source_block           rd238
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4307868