High-Sensitivity Organic–Inorganic Hybrid Materials with Reversible Thermochromic Property and Dielectric Switching
Jia, Qiang-Qiang; Luo, Qing-Feng; Ni, Hao-Fei; Su, Chang-Yuan; Fu, Da-Wei; Xie, Li-Yan; Lu, Hai-Feng; The Journal of Physical Chemistry C 126 (2022) 1552–1557; doi:10.1021/acs.jpcc.1c10347

data_1566306
_publ_section_title
;
 High-Sensitivity Organic--Inorganic Hybrid Materials with Reversible
 Thermochromic Property and Dielectric Switching
;
_journal_issue                   3
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1552
_journal_page_last               1557
_journal_paper_doi               10.1021/acs.jpcc.1c10347
_journal_volume                  126
_journal_year                    2022
_chemical_formula_moiety         'I4 Pb, C6 H10 N2'
_chemical_formula_sum            'C6 H10 I4 N2 Pb'
_chemical_formula_weight         824.95
_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_date             2021-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9783(5)
_cell_length_b                   14.4105(6)
_cell_length_c                   8.3810(4)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.83
_cell_volume                     1509.67(11)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.977
_diffrn_reflns_theta_max         24.977
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.325
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.630
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.4888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c10347_si_005.cif
_cod_data_source_block           w_c
_cod_database_code               1566306
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00F,H00G)
2.b Aromatic/amide H refined with riding coordinates:
 N006(H006), C007(H007), C00A(H00D), C00B(H00E), C00D(H00H)
2.c Idealised Me refined as rotating group:
 N009(H00A,H00B,H00C)
;
_shelx_res_checksum              14558
_shelx_hkl_checksum              26985
_olex2_submission_special_instructions 'No special instructions were received'