A Semiconducting Uranium Organic Framework based on Tetrathiafulvalene Derivative
Zhai, Fuwan; Li, Hui; Gui, Daxiang; Chuanqin, Xia; Chai, Zhifang; Wang, Shuao; Dalton Transactions  (2022) –; doi:10.1039/D1DT04099E

data_7711372
_publ_section_title
;
 A Semiconducting Uranium Organic Framework based on Tetrathiafulvalene
 Derivative
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04099E
_journal_year                    2022
_chemical_formula_moiety
'C102 H48 O32 S12 U4, 8[C3H7NO], 6[H2O], 4[C2H8N]'
_chemical_formula_sum            'C134 H148 N12 O46 S12 U4'
_chemical_formula_weight         3999.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.456(2)
_cell_length_b                   19.8240(9)
_cell_length_c                   30.7340(15)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.849
_cell_measurement_theta_min      4.486
_cell_volume                     18666.3(17)
_computing_cell_refinement       'APEX 3 (Bruker, 2020)'
_computing_data_collection       'APEX 3 (Bruker, 2020)'
_computing_data_reduction        'SAINT (Bruker, 2020)'
_computing_molecular_graphics    'Diamond (Demo) & 3Ds MAX (Education version)'
_computing_publication_material  'Shelxltl 2019/1 (Bruker)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'Shelxltl 2019/1 (Bruker)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            165750
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         23117
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+16.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17818
_reflns_number_total             23117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04099e2.cif
_cod_data_source_block           mo_new_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        18666.2(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C134 H148 O46 S12 N12 U4'
_cod_database_code               7711372
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              69650
_shelx_hkl_checksum              96006
_shelx_fab_checksum              48414