Energy transfer in supramolecular [Crypt-RE]-[W<sub>6</sub>I<sub>14</sub>] solids.
Hummel, Thorsten; Leis, Wolfgang; Eckhardt, Aaron; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Meyer, Hans-Jürgen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9795–9803; doi:10.1039/d0dt01705a

data_7704771
_publ_section_title
;
 Energy transfer in supramolecular
 [Crypt-RE]-[W<sub>6</sub>I<sub>14</sub>] solids.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9795
_journal_page_last               9803
_journal_paper_doi               10.1039/d0dt01705a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'I14 W6, 0.85(Ba)'
_chemical_formula_structural     BaW6I14
_chemical_formula_sum            'Ba0.85 I14 W6'
_chemical_formula_weight         2996.4305
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_audit_block_doi                 10.25505/fiz.icsd.cc21tdmx
_audit_update_record
;
2019-03-05 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.6277(3)
_cell_length_b                   14.6277(3)
_cell_length_c                   14.6277(3)
_cell_measurement_temperature    298
_cell_volume                     3129.88(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_diffrn_measurement_device_type  StadIP
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_colour            darkgreen
_exptl_crystal_description       powder
_pd_char_colour                  green
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        7659
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     7
_pd_proc_ls_prof_R_factor        3.8927
_pd_proc_ls_prof_wR_expected     4.0160
_pd_proc_ls_prof_wR_factor       5.3872
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.3414
_refine_ls_number_parameters     228
_refine_ls_number_reflns         811
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6793
_refine_ls_shift/su_max          0.0000
_cod_data_source_file            d0dt01705a2.cif
_cod_data_source_block           BaW6I14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704770--7704776.cif.
;
_cod_original_cell_volume        3129.90(12)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               7704771
_pd_proc_ls_prof_cr_factor       19.9770
_pd_proc_ls_prof_cwr_factor      16.4503
_pd_proc_ls_prof_cwr_expected    12.2633
_pd_proc_ls_prof_chi2            1.7994
_pd_proc_ls_prof_echi2           1.8185