The synthesis, characterization, and theoretical analysis of (NH4)3PbCl5
Zhu, Liang; Jin, Wenqi; Yang, Zhihua; Yang, Yun; Pan, Shilie; New Journal of Chemistry 45 (2021) 2038–2043; doi:10.1039/D0NJ05771A

data_7060209
_publ_section_title
;
 The synthesis, characterization, and theoretical analysis of (NH4)3PbCl5
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2038
_journal_page_last               2043
_journal_paper_doi               10.1039/D0NJ05771A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Cl3 Pb, 3(H4 N), 2(Cl)'
_chemical_formula_sum            'Cl5 H12 N3 Pb'
_chemical_formula_weight         438.57
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.435(7)
_cell_length_b                   15.806(13)
_cell_length_c                   8.468(7)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.083
_cell_measurement_theta_min      2.578
_cell_volume                     1129.0(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6559
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    16.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5048
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0362P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1177
_reflns_number_total             1351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05771a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7060209.cif.'
_cod_original_formula_sum        'H12 Cl5 N3 Pb'
_cod_database_code               7060209
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups, All N(H,H,H,H) groups
2.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C,H2D)
;
_shelx_res_checksum              68133
_shelx_hkl_checksum              34010
_olex2_submission_special_instructions 'No special instructions were received'