Polyoxometalate-based room-temperature phosphorescent materials induced by anion-π interactions.
Wu, Xiao-Yuan; Zhang, Hai-Long; Wang, Sa-Sa; Wu, Weiming; Lin, Lang; Jiang, Xiao-Yu; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3408–3412; doi:10.1039/d0dt00159g

data_7703578
_publ_section_title
;
 Polyoxometalate-based room-temperature phosphorescent materials induced
 by anion-\p interactions.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3408
_journal_page_last               3412
_journal_paper_doi               10.1039/d0dt00159g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C67 H101 Ho N10 O62 Si W12'
_chemical_formula_sum            'C67 H101 Ho N10 O62 Si W12'
_chemical_formula_weight         4437.79
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                62.559(3)
_cell_angle_beta                 88.382(2)
_cell_angle_gamma                88.220(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4403(3)
_cell_length_b                   20.3830(6)
_cell_length_c                   20.9638(7)
_cell_measurement_reflns_used    19635
_cell_measurement_temperature    99.99(16)
_cell_measurement_theta_max      30.1410
_cell_measurement_theta_min      4.1230
_cell_volume                     5093.8(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99(16)
_diffrn_detector_area_resol_mean 10.3468
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45522
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.870
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_description       block
_exptl_crystal_F_000             4076
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.011
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         21099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18135
_reflns_number_total             21099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00159g2.cif
_cod_data_source_block           Ho
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_source' was replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7703577--7703585.cif.
;
_cod_database_code               7703578
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.393
_shelx_res_checksum              86905