Developing the structure-property relationship to design solid state multi-stimuli responsive materials and their potential applications in different fields.
Roy, Bibhisan; Reddy, Mallu Chenna; Hazra, Partha; Chemical science 9 (2018) 3592–3606; doi:10.1039/c8sc00143j

data_1549022
_publ_section_title
;
 Developing the structure-property relationship to design solid state
 multi-stimuli responsive materials and their potential applications in
 different fields.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              3592
_journal_page_last               3606
_journal_paper_doi               10.1039/c8sc00143j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C27 H18 N2 O3 S'
_chemical_formula_sum            'C27 H18 N2 O3 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.84
_cell_volume                     2041.8(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       34
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.516
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    0.194
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5062
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1000P)^2^+0.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.849
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_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                3530
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00143j3.cif
_cod_data_source_block           CH-576_a
_cod_depositor_comments
'Adding full bibliography for 1549020--1549023.cif.'
_cod_database_code               1549022
_shelx_shelxl_version_number     2014/7
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