Methyltriphenylstibonium tetrafluoroborate
Low, John Nicolson; Ferguson, George; Wardell, James L.; Acta Crystallographica Section C 56 (2000) e317–e317; doi:10.1107/S0108270100008945

data_2011256
_publ_section_title
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 Methyltriphenylstibonium tetrafluoroborate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e317
_journal_page_last               e317
_journal_paper_doi               10.1107/S0108270100008945
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sb (C H3) (C6 H5)3] B F4 '
_chemical_formula_moiety         'C19 H18 Sb, B F4'
_chemical_formula_sum            'C19 H18 B F4 Sb'
_chemical_formula_weight         454.90
_chemical_name_systematic
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methyltriphenylstibonium tetrafluoroborate
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.82(3)
_cell_angle_beta                 93.97(2)
_cell_angle_gamma                117.80(3)
_cell_formula_units_Z            8
_cell_length_a                   12.874(4)
_cell_length_b                   13.760(5)
_cell_length_c                   24.974(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.92
_cell_measurement_theta_min      9.53
_cell_volume                     3817(2)
_computing_cell_refinement       'SET4 and  CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_sigmaI/netI    .0593
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14181
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  .715
_exptl_absorpt_correction_T_min  .689
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_refine_diff_density_max         1.150
_refine_diff_density_min         -.781
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         14181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          .110
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0943P)^2^+4.9573P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .181
_reflns_number_gt                8121
_reflns_number_total             14181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0338.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0943P)^2^+4.9573P] 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^)+(0.0943P)^2^+4.9573P] 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_database_code               2011256
_cod_database_fobs_code          2011256