#------------------------------------------------------------------------------
#$Date: 2024-01-31 05:24:13 +0200 (Wed, 31 Jan 2024) $
#$Revision: 289235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312392
loop_
_publ_author_name
'Lewis, Michael P.'
'Kandel, Ramjee'
'Schatte, Gabriele'
'Wang, Peng L.'
_publ_section_title
;
 Growth and characterization of a new inorganic metal-halide crystal
 structure, InPb₂Cl₅.
;
_journal_coeditor_code           PK2694
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              942
_journal_page_last               945
_journal_paper_doi               10.1107/S2056989023007892
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'In2 Pb4 Cl10'
_chemical_formula_moiety         'Cl10 Pb4, 2(In)'
_chemical_formula_sum            'Cl10 In2 Pb4'
_chemical_formula_weight         1412.9
_chemical_name_systematic
;
Indium dilead pentachloride
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.254(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9681(11)
_cell_length_b                   7.9033(9)
_cell_length_c                   12.4980(16)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.27
_cell_volume                     885.82(19)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20682
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         2.271
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    41.914
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent square'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.128
_refine_ls_extinction_coef       0.00232(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0083P)²+1.8133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                2423
_reflns_number_total             2699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2694sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312392
_shelx_estimated_absorpt_t_min   0.014
_shelx_estimated_absorpt_t_max   0.228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.04109(12) 0.67574(15) 0.41739(11) 0.0316(3) Uani d 1 . .
Cl Cl2 0.45758(11) 0.66555(13) 0.40434(9) 0.0226(2) Uani d 1 . .
Cl Cl3 0.27835(14) 0.65746(14) 0.68735(10) 0.0304(3) Uani d 1 . .
Cl Cl4 0.72918(12) 0.68702(14) 0.72264(9) 0.0252(2) Uani d 1 . .
Cl Cl5 0.28105(12) 0.45943(14) 1.00167(9) 0.0232(2) Uani d 1 . .
In In1 0.98678(5) 0.45346(6) 0.83468(4) 0.04410(11) Uani d 1 . .
Pb Pb1 0.24664(2) 0.43551(2) 0.50647(2) 0.02229(6) Uani d 1 . .
Pb Pb2 0.49498(2) 0.48805(2) 0.82509(2) 0.02538(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pb1 Cl1 Pb1 . 3_566 104.12(4) ?
Pb1 Cl2 Pb2 . 4_575 143.53(4) ?
Pb1 Cl2 Pb1 . 3_666 104.28(3) ?
Pb2 Cl2 Pb1 4_575 3_666 105.88(3) ?
Pb1 Cl3 Pb2 . . 104.33(4) ?
Pb2 Cl4 Pb1 . 3_666 107.24(4) ?
Pb2 Cl5 Pb2 . 3_667 95.44(3) ?
Cl1 Pb1 Cl3 . . 87.85(4) ?
Cl1 Pb1 Cl1 . 3_566 75.88(4) ?
Cl3 Pb1 Cl1 . 3_566 90.69(4) ?
Cl1 Pb1 Cl2 . . 80.49(3) ?
Cl3 Pb1 Cl2 . . 84.37(4) ?
Cl1 Pb1 Cl2 3_566 . 156.02(3) ?
Cl1 Pb1 Cl2 . 3_666 153.09(3) ?
Cl3 Pb1 Cl2 . 3_666 77.57(3) ?
Cl1 Pb1 Cl2 3_566 3_666 126.11(3) ?
Cl2 Pb1 Cl2 . 3_666 75.72(3) ?
Cl1 Pb1 Cl4 . 3_666 83.88(4) ?
Cl3 Pb1 Cl4 . 3_666 158.52(3) ?
Cl1 Pb1 Cl4 3_566 3_666 106.34(4) ?
Cl2 Pb1 Cl4 . 3_666 74.75(3) ?
Cl2 Pb1 Cl4 3_666 3_666 101.55(3) ?
Cl3 Pb2 Cl4 . . 88.42(4) ?
Cl3 Pb2 Cl2 . 4_576 72.16(3) ?
Cl4 Pb2 Cl2 . 4_576 74.28(3) ?
Cl3 Pb2 Cl5 . . 92.48(3) ?
Cl4 Pb2 Cl5 . . 147.44(3) ?
Cl2 Pb2 Cl5 4_576 . 75.06(3) ?
Cl3 Pb2 Cl5 . 3_667 144.23(3) ?
Cl4 Pb2 Cl5 . 3_667 76.10(3) ?
Cl2 Pb2 Cl5 4_576 3_667 72.65(3) ?
Cl5 Pb2 Cl5 . 3_667 84.56(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 Pb1 . 2.8677(12) ?
Cl1 Pb1 3_566 2.8912(11) ?
Cl2 Pb1 . 2.9214(10) ?
Cl2 Pb2 4_575 2.9311(10) ?
Cl2 Pb1 3_666 2.9817(11) ?
Cl3 Pb1 . 2.8744(12) ?
Cl3 Pb2 . 2.9156(12) ?
Cl4 Pb2 . 2.9236(11) ?
Cl4 Pb1 3_666 3.0314(12) ?
Cl5 Pb2 . 2.9394(11) ?
Cl5 Pb2 3_667 2.9760(12) ?

_cod_database_fobs_code 2312392
