Low-Dimensional Organic Metal Halide Hybrids with Excitation-Dependent Optical Waveguides from Visible to Near-Infrared Emission.
Wu, Siqin; Zhou, Bo; Yan, Dongpeng; ACS applied materials & interfaces  (2021) –; doi:10.1021/acsami.1c03926

data_4518744
_publ_section_title
;
 Low-Dimensional Organic Metal Halide Hybrids with Excitation-Dependent
 Optical Waveguides from Visible to Near-Infrared Emission.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.1c03926
_journal_year                    2021
_chemical_formula_sum            'C20 H18 Cl8 N2 O0 Pb3'
_chemical_formula_weight         1191.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                98.133(3)
_cell_angle_beta                 95.017(3)
_cell_angle_gamma                96.152(3)
_cell_formula_units_Z            1
_cell_length_a                   4.28160(10)
_cell_length_b                   12.0065(4)
_cell_length_c                   14.4461(5)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      75.7700
_cell_measurement_theta_min      3.7200
_cell_volume                     726.95(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8443
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.738
_diffrn_reflns_theta_min         3.746
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    40.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_description       plate
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.358
_refine_diff_density_min         -2.809
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.2473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2748
_reflns_number_total             2898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c03926_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        726.94(4)
_cod_database_code               4518744
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              56251
_shelx_hkl_checksum              84278