Stimuli-Responsive Trimorphs and Charge-Transfer Complexes of a Twisted Molecular Donor.
Barman, Debasish; Gopikrishna, Peddaboodi; Iyer, Parameswar Krishnan; Langmuir : the ACS journal of surfaces and colloids  (2021) –; doi:10.1021/acs.langmuir.1c01172

data_4518836
_publ_section_title
;
 Stimuli-Responsive Trimorphs and Charge-Transfer Complexes of a Twisted
 Molecular Donor.
;
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_paper_doi               10.1021/acs.langmuir.1c01172
_journal_year                    2021
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_audit_update_record
;
2019-06-21 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.685
_cell_measurement_theta_min      2.273
_cell_volume                     845.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       cubic
_exptl_crystal_F_000             402
_exptl_crystal_preparation       Mechanochromism
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0410P)^2^+0.1774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             2993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            la1c01172_si_009.cif
_cod_data_source_block           TAHTFQ
_cod_database_code               4518836
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98448
_shelx_hkl_checksum              28004