Synthesis and Chemistry of [Hydrotris(3,5-bis(trifluoromethyl)pyrazolyl)borato]silver(I) Complexes
H. V. Rasika Dias; Ziyun Wang; Wiechang Jin; Inorganic Chemistry 36 (1997) 6205–6215; doi:10.1021/ic9712028

data_4323769
_publ_section_title
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 Synthesis and Chemistry of
 [Hydrotris(3,5-bis(trifluoromethyl)pyrazolyl)borato]silver(I) Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6205
_journal_page_last               6215
_journal_paper_doi               10.1021/ic9712028
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C23 H10 Ag B F18 N6'
_chemical_formula_weight         831.05
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.237(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.919(1)
_cell_length_b                   11.275(1)
_cell_length_c                   18.336(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.71
_cell_volume                     2854.9(5)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4757
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        7.87
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       rods
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+6.6571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0894
_refine_ls_wR_factor_obs         0.0824
_reflns_number_observed          3162
_reflns_number_total             3728
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9712028_4.cif
_cod_data_source_block           rd175(Compound8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+6.6571P] 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^)+(0.0338P)^2^+6.6571P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2855.0(4)
_cod_database_code               4323769