Multi-Stimuli Responsive Donor–Acceptor Tetraphenylethylene Substituted Benzothiadiazoles
Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh; The Journal of Physical Chemistry C 120 (2016) 24030–; doi:10.1021/acs.jpcc.6b09015

data_1544298
_publ_section_title
;
 Multi-Stimuli Responsive Donor--Acceptor Tetraphenylethylene Substituted
 Benzothiadiazoles
;
_journal_issue                   42
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              24030
_journal_paper_doi               10.1021/acs.jpcc.6b09015
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C38 H26 N2 S'
_chemical_formula_weight         542.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.498(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9549(11)
_cell_length_b                   5.7818(3)
_cell_length_c                   55.027(3)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.8010
_cell_measurement_theta_min      4.8340
_cell_volume                     5710.5(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            18686
_diffrn_reflns_theta_full        71.68
_diffrn_reflns_theta_max         71.68
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7829
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00046(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+2.7787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2809
_reflns_number_gt                3245
_reflns_number_total             5454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b09015_si_002.cif
_cod_data_source_block           rm158
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544298--1544299.cif.
;
_cod_original_cell_volume        5710.5(5)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1544298