Dual emissions and thermochromic luminescences of isomorphic chiral twofold interpenetrated 3-D nets built from I<sup>1</sup>O<sup>2</sup> type hybrid inorganic-organic frameworks of [NH<sub>2</sub>(CH<sub>3</sub>)<sub>2</sub>]<sub>3</sub>[Pb<sub>2</sub>X<sub>3</sub>(BDC)<sub>2</sub>] (X = Br, I).
Liu, Shao-Xian; Yuan, Guo-Jun; Zhai, Lu; Wang, Lifeng; Luo, Hong-Bin; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14233–14240; doi:10.1039/c8dt01469h

data_7046296
_publ_section_title
;
 Dual emissions and thermochromic luminescences of isomorphic chiral
 twofold interpenetrated 3-D nets built from I<sup>1</sup>O<sup>2</sup>
 type hybrid inorganic-organic frameworks of
 [NH<sub>2</sub>(CH<sub>3</sub>)<sub>2</sub>]<sub>3</sub>[Pb<sub>2</sub>X<sub>3</sub>(BDC)<sub>2</sub>]
 (X = Br, I).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14233
_journal_page_last               14240
_journal_paper_doi               10.1039/c8dt01469h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H32 I3 N3 O8 Pb2'
_chemical_formula_weight         1261.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9257(16)
_cell_length_b                   13.9257(16)
_cell_length_c                   17.035(4)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3881
_cell_measurement_theta_min      2.9256
_cell_volume                     3303.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.803
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.026
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
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_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0157P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2952
_reflns_number_total             3071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01469h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046294--7046296.cif.'
_cod_original_cell_volume        3303.6(11)
_cod_database_code               7046296
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64501