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_7704774
_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         '2(C18 H36 K N2 O6), I14 W6, 2(C3 H6 O)'
_chemical_formula_sum            'C42 H84 I14 K2 N4 O14 W6'
_chemical_formula_weight         3826.97
_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   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc230n4y
_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                72.864(2)
_cell_angle_beta                 66.933(2)
_cell_angle_gamma                68.0170(10)
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_cell_length_b                   16.5636(6)
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_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.50
_cell_volume                     3976.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    14.233
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         14000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0130P)^2^+10.7785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10925
_reflns_number_total             14000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01705a2.cif
_cod_data_source_block           KK2[W6I14]
_cod_depositor_comments
'Adding full bibliography for 7704770--7704776.cif.'
_cod_database_code               7704774
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85841
_shelx_hkl_checksum              11175