Electronic structure and transport in the potential Luttinger liquids CsNb<sub>3</sub>Br<sub>7</sub>S and RbNb<sub>3</sub>Br<sub>7</sub>S.
Grahlow, Fabian; Strauß, Fabian; Scheele, Marcus; Ströbele, Markus; Carta, Alberto; Weber, Sophie F.; Kroeker, Scott; Romao, Carl P.; Meyer, H-Jürgen; Physical chemistry chemical physics : PCCP 26 (2024) 11789–11797; doi:10.1039/d4cp00293h

data_7248380
_publ_section_title
;
 Electronic structure and transport in the potential Luttinger liquids
 CsNb<sub>3</sub>Br<sub>7</sub>S and RbNb<sub>3</sub>Br<sub>7</sub>S.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11789
_journal_page_last               11797
_journal_paper_doi               10.1039/d4cp00293h
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Br7 Nb3 Rb S'
_chemical_formula_sum            'Br7 Nb3 Rb S'
_chemical_formula_weight         955.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_Hall           'P 2c -2'
_space_group_name_H-M_alt        'P m c 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-06
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.8353(15)
_cell_length_c                   18.445(3)
_cell_measurement_reflns_used    2080
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      25.9850
_cell_measurement_theta_min      4.4230
_cell_volume                     1273.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    -60.00   4.05   0.15   61.00    --   -7.20 -57.00-120.00  427
  2  \w    -60.00   4.05   0.15   61.00    --   -7.20 -57.00  30.00  427
  3  \w    -21.00  30.00   0.15   61.00    --    9.31 -77.00 -30.00  340
  4  \w      0.00  85.05   0.15   61.00    --    9.31  37.00-150.00  567
  5  \w     -4.00  41.00   0.15   61.00    --    9.31 -99.00 150.00  300
  6  \w    -16.00  69.05   0.15   61.00    --   -7.20  37.00-180.00  567
  7  \w     -4.00  41.00   0.15   61.00    --    9.31 -99.00-150.00  300
  8  \w    -68.00   4.00   0.15   61.00    --    9.31 -19.00   0.00  480
  9  \w    -66.00   1.05   0.15   61.00    --    9.31 -37.00 -90.00  447
 10  \w    -21.00  30.00   0.15   61.00    --    9.31 -77.00  60.00  340
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0055377000
_diffrn_orient_matrix_UB_12      -0.0190515000
_diffrn_orient_matrix_UB_13      0.0626069000
_diffrn_orient_matrix_UB_21      -0.0194899000
_diffrn_orient_matrix_UB_22      -0.0325781000
_diffrn_orient_matrix_UB_23      -0.0355309000
_diffrn_orient_matrix_UB_31      0.0989691000
_diffrn_orient_matrix_UB_32      -0.0074545000
_diffrn_orient_matrix_UB_33      -0.0036954000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19173
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.053
_diffrn_reflns_theta_min         3.565
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    28.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.983
_exptl_crystal_description       needle
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.921
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.468
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0752P)^2^+42.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2517
_reflns_number_total             2718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp00293h2.cif
_cod_data_source_block           rb16
_cod_depositor_comments
'Adding full bibliography for 7248379--7248380.cif.'
_cod_original_cell_volume        1273.9(3)
_cod_database_code               7248380
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Rb1 Nb3 Br7 S1'
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.015
_reflns_odcompleteness_completeness 97.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(S2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_shelx_res_checksum              36560
_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 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.425