Structural influence on stimuli-responsive halogen-bonded luminescent supramolecular polymers from heteroditopic isomers
Jamadar, Akshoy; Karan, Chandan Kumar; Biswas, Subhendu; Das, Anindita; CrystEngComm 23 (2021) 1695–1699; doi:10.1039/D1CE00101A

data_7242192
_publ_section_title
;
 Structural influence on stimuli-responsive halogen-bonded luminescent
 supramolecular polymers from heteroditopic isomers
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1695
_journal_page_last               1699
_journal_paper_doi               10.1039/D1CE00101A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H6 F4 I N O'
_chemical_formula_sum            'C15 H6 F4 I N O'
_chemical_formula_weight         419.11
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.908(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6686(18)
_cell_length_b                   4.5292(7)
_cell_length_c                   25.933(4)
_cell_measurement_reflns_used    12588
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      27.233
_cell_measurement_theta_min      2.663
_cell_volume                     1335.9(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.233
_diffrn_reflns_theta_min         2.663
_diffrn_source                   Micro-focus
_exptl_absorpt_coefficient_mu    2.445
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.333
_refine_diff_density_min         -2.214
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0930
_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^)+(0.0001P)^2^+58.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00101a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242192--7242194.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242192
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              53522