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_7126980
_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_formula_moiety         'C6 H2 Cl O4 Pb S, C2 H8 N'
_chemical_formula_sum            'C8 H10 Cl N O4 Pb S'
_chemical_formula_weight         458.87
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-06-10
_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                   10.0345(9)
_cell_length_b                   10.0345(9)
_cell_length_c                   21.669(2)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.34
_cell_volume                     1889.6(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13945
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.525
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.768
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1272
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 1088 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                2513
_reflns_number_total             2806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04473c2.cif
_cod_data_source_block           90507a_a
_cod_depositor_comments
'Adding full bibliography for 7126979--7126980.cif.'
_cod_original_cell_volume        1889.6(4)
_cod_database_code               7126980
_shelx_shelxl_version_number     2014/7
_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 = N1-C8
 1.45 with sigma of 0.01
 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 Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
6.d Idealised Me refined as rotating group:
 C7'(H7'A,H7'B,H7'C), C8'(H8'A,H8'B,H8'C)
;
_olex2_submission_special_instructions 'No special instructions were received'