An inorganic-organic hybrid crystal with a two-step dielectric response and thermochromic luminescence.
Duan, Hai-Bao; Yu, Shan-Shan; Liu, Shao-Xian; Zhang, Hui; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2220–2227; doi:10.1039/c6dt03691k

data_7041760
_publ_section_title
;
 An inorganic-organic hybrid crystal with a two-step dielectric response
 and thermochromic luminescence.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2220
_journal_page_last               2227
_journal_paper_doi               10.1039/c6dt03691k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C7 H11 I3 N2 Pb'
_chemical_formula_weight         711.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-15 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8294(7)
_cell_length_b                   10.3796(9)
_cell_length_c                   18.2256(16)
_cell_measurement_reflns_used    6350
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.7823
_cell_measurement_theta_min      2.4635
_cell_volume                     1481.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.651
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    17.613
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Bruker,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.189
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00160(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0513P)^2^+5.5026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1546
_reflns_number_total             1804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03691k2.cif
_cod_data_source_block           1-250K
_cod_depositor_comments
;
The following automatic conversions were performed:
'__exptl_crystal_size_max' tag replaced with
'_exptl_crystal_size_max' tag.

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

 Adding full bibliography for 7041760--7041764.cif.
;
_cod_database_code               7041760
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.249
_shelx_estimated_absorpt_t_max   0.273
_structure_special_details
;
 This structure is part of a multi-temperature experiment.
;
_shelx_res_checksum              40040