A Water Adduct of Tris(pentafluorophenyl)borane: (C~6~F~5~)~3~B(OH~2~)–Dioxane–CH~2~Cl~2~ (1/1/1)
Janiak, Christoph; Braun, Lothar; Scharmann, Tobias G.; Girgsdies, Frank; Acta Crystallographica Section C 54 (1998) 1722–1724; doi:10.1107/S0108270198007252

data_2007845
_publ_section_title
;
 A Water Adduct of Tris(pentafluorophenyl)borane:
 (C~6~F~5~)~3~B(OH~2~)--Dioxane--CH~2~Cl~2~ (1/1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1722
_journal_page_last               1724
_journal_paper_doi               10.1107/S0108270198007252
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[B (C6 H5)3 (H2 O)] , C4 H8 O2 , C H2 Cl2'
_chemical_formula_structural     '[B (C6 H5)3 (H2 O)] , C4 H8 O2 , C H2 Cl2'
_chemical_formula_sum            'C23 H12 B Cl2 F15 O3'
_chemical_formula_weight         703.04
_chemical_name_systematic
;
Tris(pentafluoro)phenylborane-water
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.036(6)
_cell_length_b                   16.501(4)
_cell_length_c                   19.517(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      9.9
_cell_volume                     5309(3)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12129
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular platelet'
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.119
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+3.0089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.124
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          3197
_reflns_number_total             6077
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1004.cif
_cod_data_source_block           fg55
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0466P)^2^+3.0089P] 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^)+(0.0466P)^2^+3.0089P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007845