#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/02/2220293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220293
loop_
_publ_author_name
'Zukerman-Schpector, Julio'
'Guadagnin, Rafael C.'
'Stefani, Hélio A.'
'Visentin, Lorenzo do Canto'
_publ_section_title
;
 Potassium trifluoro[(Z)-3-methoxyprop-1-enyl]borate
;
_journal_coeditor_code           NG2510
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1525
_journal_paper_doi               10.1107/S1600536808036428
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'K +, C4 H7 B F3 O -'
_chemical_formula_moiety         'K +, C4 H7 B F3 O -'
_chemical_formula_sum            'C4 H7 B F3 K O'
_chemical_formula_weight         178.01
_chemical_name_systematic
;
Potassium trifluoro[(Z)-3-methoxyprop-1-enyl]borate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.882(2)
_cell_length_b                   7.2668(15)
_cell_length_c                   9.2317(18)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.3
_cell_volume                     715.3(3)
_computing_cell_refinement       'PHICHI (Duisenberg  et al., 2000)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'EVAL-14 (CCD) (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16605
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         4.3
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1182
_reflns_number_total             1327
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2510.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2220293
_cod_database_fobs_code          2220293
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
B B 0.64509(18) -0.7960(2) 0.0837(2) 0.0305(4) Uani d . 1
C C1 0.77652(16) -0.7044(2) 0.16327(19) 0.0371(4) Uani d . 1
H H1 0.8143 -0.7569 0.253 0.045 Uiso calc R 1
C C2 0.83849(15) -0.5637(2) 0.11809(19) 0.0352(4) Uani d . 1
H H2 0.9123 -0.5254 0.1798 0.042 Uiso calc R 1
C C3 0.79730(17) -0.4641(2) -0.02438(18) 0.0379(4) Uani d . 1
H H3A 0.863 -0.4722 -0.0814 0.045 Uiso calc R 1
H H3B 0.7233 -0.5242 -0.0806 0.045 Uiso calc R 1
C C4 0.8776(2) -0.1624(3) 0.0361(3) 0.0588(6) Uani d . 1
H H4A 0.8539 -0.0349 0.0304 0.088 Uiso calc R 1
H H4B 0.9337 -0.1857 -0.0299 0.088 Uiso calc R 1
H H4C 0.9186 -0.1916 0.1354 0.088 Uiso calc R 1
F F1 0.63816(10) -0.84405(14) -0.06632(11) 0.0438(3) Uani d . 1
F F2 0.61847(9) -0.95573(12) 0.16043(10) 0.0396(3) Uani d . 1
F F3 0.54238(9) -0.67152(13) 0.08481(11) 0.0384(3) Uani d . 1
K K 0.40701(3) -0.83116(5) 0.27917(4) 0.03619(15) Uani d . 1
O O 0.76899(12) -0.27319(17) -0.00483(16) 0.0469(3) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B 0.0374(9) 0.0264(9) 0.0288(9) -0.0009(7) 0.0095(7) 0.0035(7)
C1 0.0362(9) 0.0389(9) 0.0344(8) -0.0009(7) 0.0030(7) 0.0085(7)
C2 0.0304(8) 0.0362(9) 0.0376(9) -0.0027(7) 0.0034(7) 0.0001(7)
C3 0.0488(10) 0.0295(9) 0.0353(9) -0.0089(7) 0.0080(7) -0.0018(7)
C4 0.0504(12) 0.0335(10) 0.0867(17) -0.0095(9) -0.0005(11) -0.0073(10)
F1 0.0508(6) 0.0504(6) 0.0312(5) -0.0058(5) 0.0104(4) -0.0054(4)
F2 0.0477(6) 0.0291(5) 0.0412(6) -0.0057(4) 0.0064(4) 0.0077(4)
F3 0.0359(5) 0.0332(5) 0.0454(6) 0.0032(4) 0.0059(4) 0.0007(4)
K 0.0380(2) 0.0316(2) 0.0396(2) 0.00022(14) 0.00919(16) 0.00628(15)
O 0.0390(7) 0.0293(6) 0.0682(9) -0.0014(5) 0.0007(6) 0.0024(6)
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'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
F1 B F2 108.08(13)
F1 B F3 105.82(13)
F2 B F3 105.89(13)
F1 B C1 114.59(15)
F2 B C1 111.11(13)
F3 B C1 110.86(13)
C2 C1 B 129.00(15)
C2 C1 H1 115.5
B C1 H1 115.5
C1 C2 C3 124.44(15)
C1 C2 H2 117.8
C3 C2 H2 117.8
O C3 C2 113.05(14)
O C3 H3A 109.0
C2 C3 H3A 109.0
O C3 H3B 109.0
C2 C3 H3B 109.0
H3A C3 H3B 107.8
O C4 H4A 109.5
O C4 H4B 109.5
H4A C4 H4B 109.5
O C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
C4 O C3 113.13(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B F1 1.415(2)
B F2 1.4198(19)
B F3 1.440(2)
B C1 1.615(3)
B K 3.450(2)
C1 C2 1.337(2)
C1 H1 0.9300
C2 C3 1.490(2)
C2 H2 0.9300
C3 O 1.440(2)
C3 H3A 0.9700
C3 H3B 0.9700
C4 O 1.417(2)
C4 H4A 0.9600
C4 H4B 0.9600
C4 H4C 0.9600
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
F1 B C1 C2 50.8(3)
F2 B C1 C2 173.64(17)
F3 B C1 C2 -68.9(2)
B C1 C2 C3 -2.2(3)
C1 C2 C3 O 116.83(19)
C2 C3 O C4 76.3(2)
