Potassium trifluoro[(<i>Z</i>)-3-methoxyprop-1-enyl]borate
Zukerman-Schpector, Julio; Guadagnin, Rafael C.; Stefani, Hélio A.; Visentin, Lorenzo do Canto; Acta Crystallographica Section E 64 (2008) m1525–; doi:10.1107/S1600536808036428

data_2220293
_publ_section_title
;
 Potassium trifluoro[(<i>Z</i>)-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[(<i>Z</i>)-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  <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'EVAL-14 (CCD) (Duisenberg <i>et al.</i>, 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 <i>et al.</i>, 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       '\f and \w'
_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/[\s^2^(Fo^2^)+(0.0364P)^2^+0.2723P] where P=(Fo^2^+2Fc^2^)/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>2\s(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