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_7057822
_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         'C27 H13 F6 N'
_chemical_formula_sum            'C27 H13 F6 N'
_chemical_formula_weight         465.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9151(2)
_cell_length_b                   13.3283(3)
_cell_length_c                   33.8692(7)
_cell_measurement_reflns_used    7710
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.9610
_cell_measurement_theta_min      5.6250
_cell_volume                     4024.44(15)
_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 0.973
_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     11.00  46.00   0.50   15.00    --    0.00  77.00  60.00   70
  2  \w     46.00  89.00   0.50   15.00    --    0.00  37.00-180.00   86
  3  \w     45.00  89.00   0.50   15.00    --    0.00  19.00 150.00   88
  4  \w     62.00  87.00   0.50   15.00    --    0.00  77.00  60.00   50
  5  \w     76.00 184.00   0.50   15.00    --   95.80  30.00-120.00  216
  6  \w     73.00 104.00   0.50   15.00    --   95.80 -45.00-120.00   62
  7  \w     98.00 123.00   0.50   15.00    --   95.80 -15.00-120.00   50
  8  \w     60.00 128.00   0.50   15.00    --   95.80 -82.00-180.00  136
  9  \w     18.00  44.00   0.50   15.00    --   95.80 -82.00-180.00   52
 10  \w     41.00 113.00   0.50   15.00    --   95.80 -30.00-120.00  144
 11  \w      6.00  40.00   0.50   15.00    --   95.80 -15.00-120.00   68
;
_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      -0.0608980000
_diffrn_orient_matrix_UB_12      -0.0236231000
_diffrn_orient_matrix_UB_13      0.0415508000
_diffrn_orient_matrix_UB_21      0.0502536000
_diffrn_orient_matrix_UB_22      0.1043313000
_diffrn_orient_matrix_UB_23      0.0143165000
_diffrn_orient_matrix_UB_31      -0.1537048000
_diffrn_orient_matrix_UB_32      0.0437649000
_diffrn_orient_matrix_UB_33      -0.0117433000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.548
_diffrn_reflns_theta_min         5.224
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46211
_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    1.536
_exptl_crystal_description       Block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+7.1570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3442
_reflns_number_total             4002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04146f2.cif
_cod_data_source_block           exp_283_py(cf3)
_cod_depositor_comments
'Adding full bibliography for 7057821--7057822.cif.'
_cod_database_code               7057822
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_usercomment     'YELLOW BLOCK'
_reflns_odcompleteness_completeness 99.88
_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. Restrained distances
 F6-C27 = F4-C27 = F5-C27
 1.31 with sigma of 0.02
 F4-C27
 1.31 with sigma of 0.02
 F5-C27
 1.31 with sigma of 0.02
 F6-C27
 1.31 with sigma of 0.02
 F4-C27 = C27-F5
 1.31 with sigma of 0.02
 F5-C27 = C27-F6
 1.31 with sigma of 0.02
 F4-C27 = C27-F6
 1.31 with sigma of 0.02
 F4-F5
 2.133 with sigma of 0.04
 F5-F6
 2.133 with sigma of 0.04
 F4-F6
 2.133 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C2(H2), C17(H17), C16(H16), C23(H23), C3(H3), C7(H7), C8(H8),
 C25(H25), C15(H15), C11(H11), C13(H13), 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 1.973
_oxdiff_exptl_absorpt_empirical_full_min 0.543