Bis(pentafluorophenyl)boron Chloride
Piers, W. E.; von Spence, R. E.; MacGillivray, L. R.; Zaworotko, M. J.; Acta Crystallographica Section C 51 (1995) 1688–1689; doi:10.1107/S0108270195002526

data_2003757
_publ_section_title
;
 Bis(pentafluorophenyl)boron Chloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1688
_journal_page_last               1689
_journal_paper_doi               10.1107/S0108270195002526
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 B Cl F10'
_chemical_formula_sum            'C12 B Cl F10'
_chemical_formula_weight         380.38
_chemical_name_systematic
;
 ?  #Bis(pentafluorophenyl)boron Chloride
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.03(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.454(2)
_cell_length_b                   6.3050(6)
_cell_length_c                   15.085(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      17.00
_cell_volume                     1274.4(4)
_computing_cell_refinement
' SET4 (Boer & Duisenberg, 1984); CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection
'Enraf-Nonius CAD-4 Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94; ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX94; Word and WordPerfect'
_computing_structure_refinement  NRCVAX94
_computing_structure_solution    'SOLVER NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1728
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   'empirical, from \y-scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       'rectangular cube'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1114
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.034
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1114
_reflns_number_total             1656
_reflns_observed_criterion       'I~net~ > 2.5\s(I~net~)'
_cod_data_source_file            bk1115.cif
_cod_data_source_block           94-WEP1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^(F) + 0.00004F^2^]'
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^(F) +
0.00004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003757