6-[4-Chloro-2-(trifluoromethyl)phenyl]-3-fluoro-2-methylpyridine
Sreenivasa, S.; Manojkumar, K. E.; Suchetan, P. A.; Mohan, N. R.; Palakshamurthy, B. S.; Srinivasan, T.; Velmurgan, D.; Acta Crystallographica Section E 68 (2012) o3370–; doi:10.1107/S1600536812046211

data_2236926
_publ_section_title
;
 6-[4-Chloro-2-(trifluoromethyl)phenyl]-3-fluoro-2-methylpyridine
;
_journal_coeditor_code           IS5209
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3370
_journal_paper_doi               10.1107/S1600536812046211
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H8 Cl F4 N'
_chemical_formula_moiety         'C13 H8 Cl F4 N'
_chemical_formula_sum            'C13 H8 Cl F4 N'
_chemical_formula_weight         289.65
_chemical_melting_point          408
_chemical_name_systematic
;
6-[4-Chloro-2-(trifluoromethyl)phenyl]-3-fluoro-2-methylpyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.441(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1813(7)
_cell_length_b                   4.5837(3)
_cell_length_c                   20.4448(11)
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      1.8
_cell_volume                     1234.14(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1.20
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       multi-scan
_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  0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11077
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.4806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2116
_reflns_number_total             3033
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236926
_cod_database_fobs_code          2236926