Niobium Oxyiodide Clusters from Heterogeneous Solid-State Reactions: The Example Li 3 Nb 7 O 5 I 14 (NbI 6 )
Beitlberger, Jan; Meyer, Hans-Juergen; Schmidt, Patrick; Dalton Transactions  (2026) –; doi:10.1039/D6DT00599C

data_7720876
_publ_section_title
;
 Niobium oxyiodide clusters from heterogeneous solid-state reactions: the
 example of
 Li<sub>3</sub>Nb<sub>7</sub>O<sub>5</sub>I<sub>14</sub>(NbI<sub>6</sub>).
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7313
_journal_page_last               7317
_journal_paper_doi               10.1039/d6dt00599c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'I28 Nb14 O10, 2(I6 Nb), 6(Li)'
_chemical_formula_sum            'I40 Li6 Nb16 O10'
_chemical_formula_weight         6764.20
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_block_doi                 10.25505/fiz.icsd.cc2pq64s
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
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_cell_length_b                   13.44658(18)
_cell_length_c                   23.7811(3)
_cell_measurement_temperature    298
_cell_volume                     4322.57(9)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Expo2014
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_diffrn_measurement_device_type  'STOE StadIP'
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    128.992
_exptl_crystal_density_diffrn    5.197
_exptl_crystal_description       powder
_pd_char_colour                  black
_pd_char_particle_morphology     plate-like
_pd_meas_2theta_range_inc        0.015000
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_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        7638
_pd_meas_scan_method             step
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_pd_proc_2theta_range_min        5.0000
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr
'Modified March-Dollase (011), Pref1 = 1.09031, Pref2 = 0.00000'
_pd_proc_ls_profile_function     'Modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_prof_R_factor        3.1430
_pd_proc_ls_prof_wR_expected     3.6303
_pd_proc_ls_prof_wR_factor       4.2119
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.01
_refine_ls_goodness_of_fit_all   1.1602
_refine_ls_number_parameters     261
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     5
_refine_ls_R_I_factor            2.7340
_refine_ls_shift/su_max          0.0000
_cod_data_source_file            d6dt00599c1.cif
_cod_data_source_block           JB159
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720876.cif.
;
_cod_original_cell_volume        4322.56(9)
_cod_database_code               7720876
_pd_proc_ls_prof_cr_factor       9.8168
_pd_proc_ls_prof_cwr_factor      9.7842
_pd_proc_ls_prof_cwr_expected    8.4331
_pd_proc_ls_prof_chi2            1.3461
_pd_proc_ls_prof_echi2           1.3799