1,2,3-Trifluorobenzene
Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Thakur, Tejender S.; Desiraju, Gautam R.; Acta Crystallographica Section E 65 (2009) o2670–; doi:10.1107/S1600536809038975

data_2223886
_publ_section_title
;
 1,2,3-Trifluorobenzene
;
_journal_coeditor_code           LH2880
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2670
_journal_paper_doi               10.1107/S1600536809038975
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H3 F3'
_chemical_formula_moiety         'C6 H3 F3'
_chemical_formula_sum            'C6 H3 F3'
_chemical_formula_weight         132.08
_chemical_name_common            1,2,3-Trifluorobenzene
_chemical_name_systematic
;
1,2,3-Trifluorobenzene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.783(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4238(19)
_cell_length_b                   11.590(3)
_cell_length_c                   7.0473(17)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      3.81
_cell_volume                     559.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and
GIMP2 (The GIMP team, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2009)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type
;
Siemens SMART three-axis goniometer with an APEXII area-detector system
;
_diffrn_measurement_method
;
 in omega at 0.3\% scan width one run with 740 frames, phi = 0\%, chi = 0\%
;
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1074
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker; 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1501P)^2^+0.039P], where  P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                413
_reflns_number_total             634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2880.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223886
_cod_database_fobs_code          2223886