Crystal structure of hexaglycinium dodecaiodotriplumbate
Tonoyan, Gayane S.; Giester, Gerald; Ghazaryan, Vahram V.; Chilingaryan, Ruben Yu.; Margaryan, Arthur A.; Mkrtchyan, Artak H.; Petrosyan, Aram M.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024007606

data_2023234
_publ_section_title
;
 Crystal structure of hexaglycinium dodecaiodotriplumbate
;
_journal_coeditor_code           JY2048
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024007606
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C2 H6 N O2)6 [Pb3 I12]'
_chemical_formula_moiety         '6(C2 H6 N O2 +), I12 Pb3 6-'
_chemical_formula_sum            'C12 H36 I12 N6 O12 Pb3'
_chemical_formula_weight         2600.84
_chemical_name_common            'hexaglycinium dodecaiodo-triplumbate '
_chemical_name_systematic
;
Hexaglycinium tetra-\m-iodido-octaiodidotriplumbate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                105.900(2)
_cell_angle_beta                 92.647(2)
_cell_angle_gamma                111.477(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5437(5)
_cell_length_b                   11.2672(7)
_cell_length_c                   14.8534(9)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.87
_cell_measurement_theta_min      2.60
_cell_volume                     1262.40(13)
_computing_cell_refinement
;
APEX5 Bruker (2024)
;
_computing_data_collection
;
APEX5 Bruker (2024)
;
_computing_data_reduction
;
APEX5 Bruker (2024)
;
_computing_publication_material
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54402
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.210
_diffrn_reflns_theta_min         2.045
_exptl_absorpt_coefficient_mu    17.358
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.485
_refine_ls_extinction_coef       0.00049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         9640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+2.5693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                8389
_reflns_number_total             9640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2048.cif
_cod_data_source_block           I
_cod_database_code               2023234
_shelx_hkl_checksum              38418
_shelx_res_checksum              70706