Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I
Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst; Acta Crystallographica Section B 69 (2013) 229–237; doi:10.1107/S2052519213010336

data_2105477
_publ_section_title
;
 Structural phase transition and related electronic properties in
 quasi-one-dimensional (NbSe~4~)~10/3~I
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              229
_journal_page_last               237
_journal_paper_doi               10.1107/S2052519213010336
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'Nb10 Se40, 3(I)'
_chemical_formula_sum            'I3 Nb10 Se40'
_chemical_formula_weight         4468.20
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.352(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4415(6)
_cell_length_b                   9.4235(7)
_cell_length_c                   31.883(3)
_cell_measurement_temperature    100.0(10)
_cell_volume                     2834.3(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.597
_diffrn_measured_fraction_theta_max 0.597
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20280
_diffrn_reflns_theta_full        71.62
_diffrn_reflns_theta_max         71.62
_diffrn_reflns_theta_min         8.35
_exptl_absorpt_coefficient_mu    58.222
_exptl_absorpt_correction_T_max  0.1588
_exptl_absorpt_correction_T_min  0.0169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3858
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+108.1739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                2282
_reflns_number_total             3316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wf5106.cif
_cod_data_source_block           100K
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2105477