A combined experimental-computational study of benzoxaborole crystal structures
Sene, Saad; Berthomieu, Dorothée; Donnadieu, Bruno; Richeter, Sébastien; Vezzani, Joris; Granier, Dominique; Bégu, Sylvie; Mutin, Hubert; Gervais, Christel; Laurencin, Danielle; CrystEngComm 16 (2014) 4999–; doi:10.1039/c4ce00313f

data_7215286
_publ_section_title
;
 A combined experimental-computational study of benzoxaborole crystal
 structures
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4999
_journal_paper_doi               10.1039/c4ce00313f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C7 H6 B F O2'
_chemical_formula_sum            'C7 H6 B F O2'
_chemical_formula_weight         151.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.110(8)
_cell_angle_beta                 91.015(6)
_cell_angle_gamma                100.632(7)
_cell_formula_units_Z            2
_cell_length_a                   4.0277(2)
_cell_length_b                   6.3237(6)
_cell_length_c                   14.0649(14)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0143
_cell_measurement_theta_min      2.9156
_cell_volume                     349.07(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Vers 1.171.36.24'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Vers 1.171.36.24'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Vers 1.171.36.24'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'Profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8573
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.0602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1142
_reflns_number_total             1413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00313f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215286.cif.
;
_cod_database_code               7215286