Silver(i) complexes of tris(pyrazolyl)borate ligands bearing six trifluoromethyl and three additional electron-withdrawing substituents.
Jayaratna, Naleen B.; Pardue, Daniel B.; Ray, Sriparna; Yousufuddin, Muhammed; Thakur, Krishna G.; Cundari, Thomas R.; Dias, H. V. Rasika; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15399–15410; doi:10.1039/c3dt52152d

data_7023794
_publ_section_title
;
 Silver(i) complexes of tris(pyrazolyl)borate ligands bearing six
 trifluoromethyl and three additional electron-withdrawing substituents.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15399
_journal_page_last               15410
_journal_paper_doi               10.1039/c3dt52152d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C23 H15 Ag B Cl3 F18 N6'
_chemical_formula_weight         942.44
_chemical_name_common            '[HB(4-Cl-3,5-(CF3)2Pz)3]Ag(cyclooctene)'
_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                112.159(1)
_cell_angle_beta                 99.295(1)
_cell_angle_gamma                101.201(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0504(7)
_cell_length_b                   11.7809(7)
_cell_length_c                   14.1755(9)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.18
_cell_volume                     1619.61(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0412P)^2^+1.6672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                7437
_reflns_number_total             8054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52152d.txt
_cod_data_source_block           dias947_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1619.61(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023794