Efficient, broadband self-trapped white-light emission from haloplumbate-based metal-organic frameworks.
Song, Xueling; Peng, Chengdong; Xu, Xiaoxiang; Yin, Jinlin; Fei, Honghan; Chemical communications (Cambridge, England) 56 (2020) 10078–10081; doi:10.1039/d0cc04473c

data_7126979
_publ_section_title
;
 Efficient, broadband self-trapped white-light emission from
 haloplumbate-based metal-organic frameworks.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10078
_journal_page_last               10081
_journal_paper_doi               10.1039/d0cc04473c
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C6 H2 Br O4 Pb S, C2 H8 N'
_chemical_formula_sum            'C8 H10 Br N O4 Pb S'
_chemical_formula_weight         503.36
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_Int_Tables_number      170
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc25kc7c
_audit_creation_date             2020-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.1079(9)
_cell_length_b                   10.1079(9)
_cell_length_c                   21.838(3)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.98
_cell_volume                     1932.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.9716
_diffrn_measured_fraction_theta_max 0.9716
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27306
_diffrn_reflns_theta_full        27.9868
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.361
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1521 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.5688.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.5953
_exptl_crystal_description       block
_exptl_crystal_F_000             1362.0334
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.5309
_refine_diff_density_min         -1.2797
_refine_diff_density_rms         0.1557
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_d_res_high            0.7573
_refine_ls_d_res_low             8.1252
_refine_ls_goodness_of_fit_ref   1.0330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.0265
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.0478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.954
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                2926
_reflns_number_total             3015
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc04473c2.cif
_cod_data_source_block           191115a_a
_cod_depositor_comments
'Adding full bibliography for 7126979--7126980.cif.'
_cod_original_cell_volume        1932.2(4)
_cod_original_sg_symbol_Hall     ' P 65'
_cod_database_code               7126979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C7 \\sim N1-C8 \\sim N1'-C7' \\sim N1'-C8'
 with sigma of 0.01
 C7-C8 \\sim C7'-C8'
 with sigma of 0.02
3. Rigid bond restraints
 N1, C7, C8, N1', C7', C8'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C7 \\sim C8 \\sim N1' \\sim C7' \\sim C8': within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(N1')=Sof(H1'a)=Sof(H1'b)=Sof(C7')=Sof(H7'a)=Sof(H7'b)=Sof(H7'c)=Sof(C8')=
 Sof(H8'a)=Sof(H8'b)=Sof(H8'c)=1-FVAR(1)
 Sof(N1)=Sof(H1a)=Sof(H1b)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=
 Sof(H8b)=Sof(H8c)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), N1'(H1'a,H1'b)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
6.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C7'(H7'a,H7'b,H7'c), C8'(H8'a,H8'b,H8'c)
;
_olex2_submission_special_instructions 'No special instructions were received'