1-(3,5-Dimethylphenyl)-2-(4-fluorophenyl)-4,5-dimethyl-1<i>H</i>-imidazole
Rosepriya, S.; Thiruvalluvar, A.; Jayabharathi, J.; Srinivasan, N.; Butcher, R. J.; Jasinski, J. P.; Golen, J. A.; Acta Crystallographica Section E 67 (2011) o1065–; doi:10.1107/S1600536811012098

data_2230020
_publ_section_title
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 1-(3,5-Dimethylphenyl)-2-(4-fluorophenyl)-4,5-dimethyl-1<i>H</i>-imidazole
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_journal_coeditor_code           HG5018
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1065
_journal_paper_doi               10.1107/S1600536811012098
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H19 F N2'
_chemical_formula_moiety         'C19 H19 F N2'
_chemical_formula_structural     'C19 H19 F N2'
_chemical_formula_sum            'C19 H19 F N2'
_chemical_formula_weight         294.36
_chemical_melting_point          377
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
1-(3,5-Dimethylphenyl)-2-(4-fluorophenyl)-4,5-dimethyl-1<i>H</i>-imidazole
;
_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
_cell_angle_alpha                105.423(9)
_cell_angle_beta                 105.677(9)
_cell_angle_gamma                95.781(9)
_cell_formula_units_Z            2
_cell_length_a                   8.4226(10)
_cell_length_b                   9.5572(10)
_cell_length_c                   11.0351(11)
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      71.19
_cell_measurement_theta_min      5.55
_cell_volume                     810.06(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5121
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.32
_diffrn_reflns_theta_min         5.55
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+0.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                2771
_reflns_number_total             3054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        810.07(17)
_cod_database_code               2230020
_cod_database_fobs_code          2230020