Potassium trifluoro[(<i>Z</i>)-3-(oxan-2-yloxy)prop-1-en-1-yl]borate monohydrate
Zukerman-Schpector, Julio; Guadagnin, Rafael C.; Stefani, Hélio A.; Visentin, Lorenzo do Canto; Acta Crystallographica Section E 65 (2009) o192–; doi:10.1107/S1600536808042931

data_2220594
_publ_section_title
;
 Potassium trifluoro[(<i>Z</i>)-3-(oxan-2-yloxy)prop-1-en-1-yl]borate
 monohydrate
;
_journal_coeditor_code           NG2525
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o192
_journal_paper_doi               10.1107/S1600536808042931
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K +, C8 H13 B F3 O2 -, H2 O'
_chemical_formula_moiety         'K +, C8 H13 B F3 O2 -, H2 O'
_chemical_formula_sum            'C8 H15 B F3 K O3'
_chemical_formula_weight         266.11
_chemical_name_systematic
;
Potassium trifluoro[(<i>Z</i>)-3-(oxan-2-yloxy)prop-1-en-1-yl]borate
monohydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5210(7)
_cell_length_b                   17.0560(10)
_cell_length_c                   8.6318(7)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.3
_cell_volume                     1254.50(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11914
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details 'Flack (Flack, 1983), 1064 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                1604
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2525.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               2220594
_cod_database_fobs_code          2220594