Colloidal Sb3±Doped Cs2InCl5·H2O Perovskite Nanocrystals with Temperature-Dependent Luminescence
Kshirsagar, Anuraj S.; Arfin, Habibul; Banerjee, Srijita; Mondal, Barnali; Nag, Angshuman; The Journal of Physical Chemistry C 125 (2021) 27671–27677; doi:10.1021/acs.jpcc.1c08720

data_1565896
_publ_section_title
;
 Colloidal Sb3+-Doped Cs2InCl5&#x00B7;H2O Perovskite Nanocrystals with
 Temperature-Dependent Luminescence
;
_journal_issue                   50
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              27671
_journal_page_last               27677
_journal_paper_doi               10.1021/acs.jpcc.1c08720
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'Cl5 Cs2 H2 In O'
_chemical_formula_weight         575.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2798(8)
_cell_length_b                   10.3222(6)
_cell_length_c                   7.3243(4)
_cell_measurement_reflns_used    6815
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2995
_cell_measurement_theta_min      2.4347
_cell_volume                     1079.59(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8910
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    10.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    3.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.944
_refine_diff_density_min         -4.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0239
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1343
_reflns_number_total             1412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c08720_si_002.cif
_cod_data_source_block           CIC
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'Cl5 H2 Cs2 In O'
_cod_database_code               1565896
_shelx_res_checksum              88899
_shelx_hkl_checksum              81633