Near-Infrared Luminescence of a Novel Zero-Dimensional Organic-Inorganic Hybrid Molybdenum-Based Perovskite
Wang, Chao; Wang, Junlin; Cai, Xiangfeng; Wang, Zhihui; Dalton Transactions  (2025) –; doi:10.1039/D5DT02462E

data_7719934
_publ_section_title
;
 Near-Infrared Luminescence of a Novel Zero-Dimensional Organic-Inorganic
 Hybrid Molybdenum-Based Perovskite
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02462E
_journal_year                    2025
_chemical_formula_sum            'C18 H20 Cl5 Mo N2 O2'
_chemical_formula_weight         569.55
_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   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2pb0nq
_audit_creation_method
;FinalCif V114 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-11-17 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                87.9601(19)
_cell_angle_beta                 89.0965(18)
_cell_angle_gamma                67.789(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6500(3)
_cell_length_b                   13.4534(3)
_cell_length_c                   16.6691(4)
_cell_measurement_reflns_used    15373
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.9990
_cell_measurement_theta_min      2.6700
_cell_volume                     2209.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.820
_diffrn_reflns_theta_min         2.652
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       needle
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1259P)^2^+6.4119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7905
_reflns_number_total             8798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02462e2.cif
_cod_data_source_block           am_auto
_cod_original_cell_volume        2209.69(9)
_cod_database_code               7719934
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.254
_oxdiff_exptl_absorpt_empirical_full_min 0.117
_shelx_estimated_absorpt_t_min   0.389
_shelx_estimated_absorpt_t_max   0.418
_shelx_res_checksum              80990