B-site substitution effects on the mechanical properties of halide perovskites [C<sub>4</sub>H<sub>12</sub>N<sub>2</sub>][BCl<sub>3</sub>]·H<sub>2</sub>O (B = NH<sub>4</sub><sup>+</sup>; K<sup>+</sup>).
Li, Kai; Li, Zhi-Gang; Chen, Yong-Qiang; Li, Wei; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14451–14456; doi:10.1039/d4dt01795a

data_7716812
_publ_section_title
;
 B-site substitution effects on the mechanical properties of halide
 perovskites
 [C<sub>4</sub>H<sub>12</sub>N<sub>2</sub>][BCl<sub>3</sub>]&#xb7;H<sub>2</sub>O
 (B = NH<sub>4</sub><sup>+</sup>; K<sup>+</sup>).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14451
_journal_page_last               14456
_journal_paper_doi               10.1039/d4dt01795a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.13(Cl24 K8), 0.5(H4 O2), C4 H12 N2'
_chemical_formula_sum            'C4 H14 Cl3 K N2 O'
_chemical_formula_weight         251.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-09 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.41538(13)
_cell_length_b                   12.7348(3)
_cell_length_c                   12.7219(3)
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.8650
_cell_measurement_theta_min      3.4750
_cell_volume                     1039.36(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     35.00  87.00   0.50    0.50    --    0.00  77.00-180.00  104
  2  \w    -37.00  10.00   0.50    0.50    --    0.00  57.00 -30.00   94
  3  \w     48.00 171.00   0.50    0.50    --   98.20  30.00 120.00  246
  4  \w     46.00 118.00   0.50    0.50    --   98.20 -82.00  90.00  144
  5  \w     10.00  43.00   0.50    0.50    --   98.20 -82.00  90.00   66
  6  \w     74.00 156.00   0.50    0.50    --   98.20  61.00-180.00  164
  7  \w     85.00 141.00   0.50    0.50    --   98.20 -82.00  30.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1216081000
_diffrn_orient_matrix_UB_12      -0.1007857000
_diffrn_orient_matrix_UB_13      0.0265222000
_diffrn_orient_matrix_UB_21      -0.2061069000
_diffrn_orient_matrix_UB_22      0.0620109000
_diffrn_orient_matrix_UB_23      -0.0034665000
_diffrn_orient_matrix_UB_31      -0.0209936000
_diffrn_orient_matrix_UB_32      -0.0246969000
_diffrn_orient_matrix_UB_33      -0.1181485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.087
_diffrn_reflns_theta_min         6.902
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    11.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_refine_diff_density_max         0.484
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0589P)^2^+0.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1041
_reflns_number_total             1066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01795a2.cif
_cod_data_source_block           5-27-1
_cod_depositor_comments          'Adding full bibliography for 7716812.cif.'
_cod_original_cell_volume        1039.35(4)
_cod_database_code               7716812
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1E(0.5) H1F(0.5)
3.a Free rotating group:
 O1(H1E,H1F)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B)
;
_shelx_res_checksum              92217
_shelx_hkl_checksum              81276
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.257
_oxdiff_exptl_absorpt_empirical_full_min 0.507