#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:55:46 +0100 (mar 22 de mar de 2016) $
#$Revision: 178924 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4115394
loop_
_publ_author_name
'Maik Finze'
'Eduard Bernhardt'
'Annegret Terheiden'
'Michael Berkei'
'Helge Willner'
'Dines Christen'
'Heinz Oberhammer'
'Friedhelm Aubke'
_publ_section_title
;
 Tris(trifluoromethyl)borane Carbonyl, (CF3)3BCO Synthesis, Physical,
 Chemical and Spectroscopic Properties, Gas Phase, and Solid State
 Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15385
_journal_page_last               15398
_journal_paper_doi               10.1021/ja0209924
_journal_volume                  124
_journal_year                    2002
_chemical_formula_structural     (CF~3~)~3~BCO
_chemical_formula_sum            'C4 B F9 O'
_chemical_formula_weight         245.85
_chemical_melting_point          282(1)
_chemical_name_common            Tris(trifluoromethyl)_Borane_Carbonyl
_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                 91.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.254(1)
_cell_length_b                   9.959(2)
_cell_length_c                   10.793(2)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.5
_cell_volume                     779.5(2)
_computing_cell_refinement       'DENZO SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO SCALEPACK'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material
;SHELXL-93 (Sheldrick, 1993), Parst 
(Nardelli, 1983), Platon (Spek, 1982) & Missym (Le Page, 1987) 
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'KappaCCD NONIUS'
_diffrn_measurement_method       w--2q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3216
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.1230(383)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.137
_refine_ls_goodness_of_fit_obs   1.337
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.337
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_obs          0.1271
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+(0.1823P)²+8.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3937
_refine_ls_wR_factor_obs         0.3641
_reflns_number_observed          676
_reflns_number_total             1012
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0209924.cif
_cod_data_source_block           1537
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+(0.1823P)^2^+8.1774P] 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^)+(0.1823P)^2^+8.1774P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F11 0.077(7) 0.066(6) 0.117(8) -0.002(6) -0.003(6) 0.022(5)
F12 0.052(6) 0.074(6) 0.119(8) 0.012(5) -0.008(5) 0.015(4)
F13 0.078(6) 0.059(5) 0.117(8) 0.024(5) 0.007(6) 0.004(5)
F21 0.071(6) 0.084(6) 0.066(5) -0.008(4) 0.001(4) -0.004(5)
F22 0.043(5) 0.090(6) 0.084(6) 0.001(5) 0.006(4) 0.002(4)
F23 0.066(6) 0.076(6) 0.083(6) 0.019(5) 0.001(4) 0.009(4)
F31 0.077(6) 0.096(7) 0.082(6) -0.014(5) 0.001(5) -0.020(5)
F32 0.081(7) 0.069(6) 0.091(7) -0.018(5) -0.002(5) 0.014(5)
F33 0.081(6) 0.085(6) 0.063(6) 0.006(5) 0.006(4) 0.001(5)
O1 0.055(7) 0.078(7) 0.069(7) 0.006(5) -0.003(5) -0.001(6)
C1 0.050(9) 0.046(8) 0.090(11) 0.002(9) -0.005(8) -0.017(7)
C2 0.073(11) 0.042(8) 0.068(10) 0.003(7) -0.018(8) 0.015(7)
C3 0.042(8) 0.068(9) 0.064(10) -0.003(8) 0.003(6) -0.013(8)
C4 0.059(10) 0.049(8) 0.056(8) -0.008(7) 0.002(7) 0.000(7)
B1 0.037(9) 0.066(11) 0.070(11) 0.009(8) 0.000(8) -0.007(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
F11 F 0.2782(14) -0.2430(9) 0.6941(10) 0.087(3) Uani 1 d
F12 F 0.4413(11) -0.1579(9) 0.8436(9) 0.082(3) Uani 1 d
F13 F 0.1733(13) -0.2340(9) 0.8822(10) 0.085(3) Uani 1 d
F21 F 0.1928(12) -0.0160(9) 0.5387(8) 0.074(3) Uani 1 d
F22 F 0.4446(11) 0.0441(9) 0.6345(8) 0.072(3) Uani 1 d
F23 F 0.2145(11) 0.1763(9) 0.6250(8) 0.075(3) Uani 1 d
F31 F 0.3826(13) 0.1449(10) 0.8875(8) 0.085(3) Uani 1 d
F32 F 0.0937(13) 0.1874(9) 0.8834(8) 0.080(3) Uani 1 d
F33 F 0.1957(12) 0.0320(10) 0.9971(8) 0.077(3) Uani 1 d
O1 O -0.1870(15) -0.0425(11) 0.7343(9) 0.067(3) Uani 1 d
C1 C 0.2713(20) -0.1614(14) 0.7978(16) 0.062(4) Uani 1 d
C2 C 0.2625(22) 0.0440(13) 0.6405(14) 0.061(4) Uani 1 d
C3 C 0.2134(18) 0.0839(15) 0.8876(14) 0.058(4) Uani 1 d
C4 C -0.0356(23) -0.0361(14) 0.7494(12) 0.055(4) Uani 1 d
B1 B 0.1955(20) -0.0184(17) 0.7689(16) 0.058(4) Uani 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
F12 C1 F13 104.9(12)
F12 C1 F11 105.6(12)
F13 C1 F11 104.8(11)
F12 C1 B1 112.0(11)
F13 C1 B1 115.4(13)
F11 C1 B1 113.2(13)
F22 C2 F21 108.7(12)
F22 C2 F23 104.2(12)
F21 C2 F23 103.8(10)
F22 C2 B1 111.3(11)
F21 C2 B1 114.8(12)
F23 C2 B1 113.4(12)
F33 C3 F32 105.0(11)
F33 C3 F31 106.4(11)
F32 C3 F31 103.8(11)
F33 C3 B1 117.1(12)
F32 C3 B1 114.1(11)
F31 C3 B1 109.3(11)
O1 C4 B1 177.1(15)
C1 B1 C2 114.6(13)
C1 B1 C3 113.0(13)
C2 B1 C3 114.4(12)
C1 B1 C4 105.9(12)
C2 B1 C4 104.4(12)
C3 B1 C4 102.9(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F11 C1 1.38(2)
F12 C1 1.32(2)
F13 C1 1.37(2)
F21 C2 1.34(2)
F22 C2 1.32(2)
F23 C2 1.37(2)
F31 C3 1.37(2)
F32 C3 1.35(2)
F33 C3 1.30(2)
O1 C4 1.11(2)
C1 B1 1.56(2)
C2 B1 1.60(2)
C3 B1 1.64(2)
C4 B1 1.69(2)
