Dimethyl(2-methylphenyl)ammonium hydroxotris(pentafluorophenyl)borate
Stibrany, Robert T.; Brant, Patrick; Acta Crystallographica Section C 57 (2001) 644–645; doi:10.1107/S0108270101003328

data_2011950
_publ_section_title
;
 Dimethyl(2-methylphenyl)ammonium hydroxotris(pentafluorophenyl)borate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              644
_journal_page_last               645
_journal_paper_doi               10.1107/S0108270101003328
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H14 N1 1+, C18 H1 B1 F15 O1 1-'
_chemical_formula_moiety         'C9 H14 N1 1+, C18 H1 B1 F15 O1 1-'
_chemical_formula_sum            'C27 H15 B F15 N O'
_chemical_formula_weight         665.21
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.60(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.552(5)
_cell_length_b                   15.287(2)
_cell_length_c                   16.072(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      42.4
_cell_measurement_theta_min      28.2
_cell_volume                     2575.4(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP32 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0218
_diffrn_reflns_av_sigmaI/netI    .0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5131
_diffrn_reflns_theta_full        69.92
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow--brown
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spike
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .05
_refine_diff_density_max         .332
_refine_diff_density_min         -.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     672
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0708
_refine_ls_R_factor_gt           .0444
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^+1.10P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1178
_reflns_number_gt                3592
_reflns_number_total             4762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011950
_cod_database_fobs_code          2011950