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_7704770
_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         'C48 H68 I14 N8 Na2 O8 W6'
_chemical_formula_sum            'C48 H68 I14 N8 Na2 O8 W6'
_chemical_formula_weight         3810.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc230mzr
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.396(1)
_cell_angle_beta                 91.055(1)
_cell_angle_gamma                95.029(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5824(2)
_cell_length_b                   11.7282(2)
_cell_length_c                   14.5135(3)
_cell_measurement_reflns_used    88555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      1.767
_cell_volume                     1882.15(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            88555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.767
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.933
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0150
_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^)+(0.0121P)^2^+5.1664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7986
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01705a2.cif
_cod_data_source_block           NaKryptW6I14
_cod_depositor_comments
'Adding full bibliography for 7704770--7704776.cif.'
_cod_database_code               7704770
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86283
_shelx_hkl_checksum              1322