Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).
Radan, Kristian; Forero-Saboya, Juan; Ponrouch, Alexandre; Lozinšek, Matic; IUCrData 8 (2023) x230062–; doi:10.1107/S2414314623000627

data_1569786
_publ_section_title
;
 Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).
;
_journal_coeditor_code           WM4182
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230062
_journal_paper_doi               10.1107/S2414314623000627
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          '2C3 H4 O3, H2 B F3 O'
_chemical_formula_moiety         '2(C3 H4 O3), B F3 H2 O'
_chemical_formula_sum            'C6 H10 B F3 O7'
_chemical_formula_weight         261.95
_chemical_name_systematic
;
Aquatrifluoridoboron--1,3-dioxolan-2-one (1/2)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.44197(4)
_cell_length_b                   13.09134(8)
_cell_length_c                   14.36102(9)
_cell_measurement_reflns_used    24984
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.4840
_cell_measurement_theta_min      4.5540
_cell_volume                     1023.118(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009), DIAMOND (Brandenburg,
2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34542
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.108
_diffrn_reflns_theta_min         4.570
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.130
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 853 quotients
[(<i>I</i>^+^)--(<i>I</i>^--^)]/[(<i>I</i>^+^)+(<i>I</i>^--^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression
'<i>F<i>~c~^*^ = <i>kF</i>~c~[1+0.001<i>xF</i>~c~^2^\l^3^/sin(2\q)]^--1/4^'
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                2100
_reflns_number_total             2134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4182.cif
_cod_data_source_block           I
_cod_original_cell_volume        1023.117(11)
_cod_database_code               1569786
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              923
_shelx_res_checksum              15198