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_4323770
_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            'C20 H13 Ag B F18 N7'
_chemical_formula_weight         812.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.761(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.938(1)
_cell_length_b                   23.730(3)
_cell_length_c                   10.7606(9)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.71
_cell_volume                     2960.9(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      193(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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5022
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        5.76
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       plates
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.192
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+4.9448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0920
_refine_ls_wR_factor_obs         0.0817
_reflns_number_observed          3166
_reflns_number_total             3867
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9712028_5.cif
_cod_data_source_block           rd76d(Compound10)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+4.9448P] 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^)+(0.0304P)^2^+4.9448P] 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        2960.8(6)
_cod_database_code               4323770