Photophysical studies of pyrenyl cyanostyrenes: effect of trifluoromethyl substitution on gelation
Katla, Jagadish; Ojha, Abhijeet; Nair, Akshay J. M.; Rangan, Krishnan; Kanvah, Sriram; New Journal of Chemistry 42 (2018) 18297–; doi:10.1039/C8NJ04146F

data_7057821
_publ_section_title
;
 Photophysical studies of pyrenyl cyanostyrenes: effect of trifluoromethyl
 substitution on gelation
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18297
_journal_paper_doi               10.1039/C8NJ04146F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H14 F3 N'
_chemical_formula_sum            'C26 H14 F3 N'
_chemical_formula_weight         397.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-07-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.87500(10)
_cell_length_b                   34.3134(5)
_cell_length_c                   13.7389(2)
_cell_measurement_reflns_used    15275
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.2270
_cell_measurement_theta_min      3.8960
_cell_volume                     3641.33(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -76.00  19.00   0.50   10.00    --    0.00 -37.00-120.00  190
  2  \w    -18.00  33.00   0.50   10.00    --    0.00  57.00 120.00  102
  3  \w    -46.00  24.00   0.50   10.00    --    0.00 -19.00 -60.00  140
  4  \w     20.00  64.00   0.50   10.00    --   95.80 -61.00-150.00   88
  5  \w     31.00 128.00   0.50   10.00    --   95.80 -82.00  30.00  194
  6  \w     10.00 114.00   0.50   10.00    --   95.80 -30.00 150.00  208
  7  \w      6.00  58.00   0.50   10.00    --   95.80 -30.00  60.00  104
  8  \w     59.00  85.00   0.50   10.00    --   95.80 -45.00  90.00   52
  9  \w     94.00 119.00   0.50   10.00    --   95.80 -61.00-150.00   50
 10  \w     11.00 118.00   0.50   10.00    --   95.80 -61.00  30.00  214
 11  \w     65.00 110.00   0.50   10.00    --   95.80 -30.00  60.00   90
 12  \w     76.00 140.00   0.50   10.00    --   95.80  30.00 -30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1082952000
_diffrn_orient_matrix_UB_12      -0.0056883000
_diffrn_orient_matrix_UB_13      -0.1051545000
_diffrn_orient_matrix_UB_21      0.1664112000
_diffrn_orient_matrix_UB_22      -0.0085992000
_diffrn_orient_matrix_UB_23      -0.0392757000
_diffrn_orient_matrix_UB_31      -0.0187094000
_diffrn_orient_matrix_UB_32      -0.0437134000
_diffrn_orient_matrix_UB_33      0.0215652000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.340
_diffrn_reflns_theta_min         3.524
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6858
_reflns_number_total             7225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04146f2.cif
_cod_data_source_block           exp_273-pycf3
_cod_depositor_comments
'Adding full bibliography for 7057821--7057822.cif.'
_cod_database_code               7057821
_shelx_shelxl_version_number     2016/4
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C24(H24), C16(H16), C16'(H16'), C21(H21), C25(H25), C21'(H21'),
 C15'(H15'), C15(H15), C25'(H25'), C17(H17), C3(H3), C22'(H22'), C17'(H17'),
 C22(H22), C2'(H2'), C3'(H3'), C24'(H24'), C7(H7), C13(H13), C7'(H7'), C8'(H8'),
  C13'(H13'), C8(H8), C11'(H11'), C11(H11), C12(H12), C12'(H12')
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.562
_oxdiff_exptl_absorpt_empirical_full_min 0.693