A new polymorph of 2,6-bis(trifluoromethyl)benzoic acid
Giffin, Nick A.; Hendsbee, Arthur D.; Masuda, Jason D.; Acta Crystallographica Section E 67 (2011) o1054–; doi:10.1107/S1600536811011731

data_2230116
_publ_section_title
;
 A new polymorph of 2,6-bis(trifluoromethyl)benzoic acid
;
_journal_coeditor_code           PV2403
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1054
_journal_paper_doi               10.1107/S1600536811011731
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H4 F6 O2'
_chemical_formula_moiety         'C9 H4 F6 O2'
_chemical_formula_sum            'C9 H4 F6 O2'
_chemical_formula_weight         258.12
_chemical_name_common            '2,6-bis(trifluoromethyl)benzoic acid'
_chemical_name_systematic
;
2,6-Bis(trifluoromethyl)benzoic acid
;
_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                79.565(3)
_cell_angle_beta                 88.961(3)
_cell_angle_gamma                85.125(3)
_cell_formula_units_Z            10
_cell_length_a                   10.312(2)
_cell_length_b                   11.243(2)
_cell_length_c                   21.283(4)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.21
_cell_volume                     2417.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT  (Bruker, 2010)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8352
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          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^)+(0.0887P)^2^+1.2723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                5092
_reflns_number_total             8352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2403.cif
_cod_data_source_block           I
_cod_original_cell_volume        2418.0(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2230116
_cod_database_fobs_code          2230116