Daliranite, PbHgAs~2~S~5~: determination of the incommensurately modulated structure and revision of the chemical formula
Lanza, Arianna E.; Gemmi, Mauro; Bindi, Luca; Mugnaioli, Enrico; Paar, Werner H.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619007340

data_2108458
_publ_section_title
;
 Daliranite, PbHgAs~2~S~5~: determination of the incommensurately
 modulated structure and revision of the chemical formula
;
_journal_coeditor_code           DK5082SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619007340
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'As2 Hg Pb S5'
_chemical_formula_sum            'As2 Hg Pb S5'
_chemical_formula_weight         717.9
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_space_group_ssg_name            Pnma(00\g)0s0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.246(5)
_cell_length_b                   4.2897(9)
_cell_length_c                   9.5257(12)
_cell_measurement_reflns_used    10451
_cell_measurement_temperature    298
_cell_measurement_theta_max      1.2
_cell_measurement_theta_min      0.05
_cell_modulation_dimension       1
_cell_volume                     868.2(3)
_computing_data_reduction        'PETS 2.0 (Palatinus et al., 2011)'
_computing_molecular_graphics    'Vesta (Momma & Izumi, 2011)'
_computing_structure_refinement  'Jana2006 (Petricek et al., 2014)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 Timepix2
_diffrn_measured_fraction_theta_full 0.79
_diffrn_measured_fraction_theta_max 0.57
_diffrn_measurement_device       'ZEISS Libra 120'
_diffrn_measurement_device_type  TEM
_diffrn_radiation_probe          electron
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.3349
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10451
_diffrn_reflns_theta_full        0.95
_diffrn_reflns_theta_max         1.2
_diffrn_reflns_theta_min         0.05
_diffrn_source_voltage           '120 kV'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.4927
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.0002
_exptl_crystal_size_mid          0.0001
_exptl_crystal_size_min          0.0001
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    12.87
_refine_ls_goodness_of_fit_ref   10.70
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3818
_refine_ls_R_factor_gt           0.2715
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2989
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                981
_reflns_number_total             1503
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5082sup1.cif
_cod_data_source_block           modulated
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               2108458
_diffrn_measurement_             'phi scan'
_cod_database_fobs_code 2108458