Ultralow thermal conductivity and thermally-deactivated electrical transport in a 1D silver array with alternating δ-bonds.
Hassan, Nahid; Nagaraja, Suneetha; Saha, Sauvik; Tarafder, Kartick; Ballav, Nirmalya; Chemical science 15 (2024) 15907–15912; doi:10.1039/d4sc04165h

data_1572419
_publ_section_title
;
 Ultralow thermal conductivity and thermally-deactivated electrical
 transport in a 1D silver array with alternating &#x3b4;-bonds.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15907
_journal_page_last               15912
_journal_paper_doi               10.1039/d4sc04165h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(Ag0.50 Br), C4 H12 N'
_chemical_formula_sum            'C4 H12 Ag Br2 N'
_chemical_formula_weight         341.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7923(10)
_cell_length_b                   9.1285(16)
_cell_length_c                   15.017(2)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.61
_cell_volume                     931.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3750
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.673
_diffrn_reflns_theta_max         24.673
_diffrn_reflns_theta_min         3.292
_exptl_absorpt_coefficient_mu    10.668
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_description       Needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         475
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0234
_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^)+2.9209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                437
_reflns_number_total             475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04165h2.cif
_cod_data_source_block           (TMA)AgBr2_298K
_cod_depositor_comments
'Adding full bibliography for 1572417--1572419.cif.'
_cod_database_code               1572419
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.090
_shelx_estimated_absorpt_t_max   0.506
_shelx_res_checksum              39105
_shelx_hkl_checksum              22954