[NH<sub>3</sub>(CH<sub>2</sub>)<sub>4</sub>NH<sub>3</sub>]SnX<sub>4</sub> (X = Br, I): Dion-Jacobson type 2-D perovskites with short interlayer spacing.
Vishwajith, Nagale S.; Sharma, Mridul Krishna; Jain, Isha; Vishnoi, Pratap; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2465–2470; doi:10.1039/d3dt03772j

data_7714983
_publ_section_title
;
 [NH<sub>3</sub>(CH<sub>2</sub>)<sub>4</sub>NH<sub>3</sub>]SnX<sub>4</sub>
 (X = Br, I): Dion-Jacobson type 2-D perovskites with short interlayer
 spacing.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2465
_journal_page_last               2470
_journal_paper_doi               10.1039/d3dt03772j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C4 H14 Br6 N2 Sn'
_chemical_formula_weight         688.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1731(4)
_cell_length_b                   7.5558(3)
_cell_length_c                   10.3974(4)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.60
_cell_volume                     788.76(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    16.785
_exptl_absorpt_correction_T_max  .7455
_exptl_absorpt_correction_T_min  .1042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.839
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   .7455
_exptl_transmission_factor_min   .1042
_refine_diff_density_max         2.807
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0577
_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^)+(0.1361P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1498
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03772j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
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/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714983--7714985.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7714983
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              75825