Structural Evolution and Tuneable Photoluminescence of f-Element Bearing Coordination Polymers of the 2,4,6-tri-α-pyridyl-1,3,5-triazine Ligand
Yue, Zenghui; Lu, Huangjie; Li, Zijian; Guo, Shangyao; Song, Junze; Ren, Yi Ming; Huang, Yuying; Lin, Jian; Wang, Jian-Qiang; CrystEngComm  (2019) –; doi:10.1039/C9CE00867E

data_7233093
_publ_section_title
;
 Structural Evolution and Tuneable Photoluminescence of f-Element Bearing
 Coordination Polymers of the 2,4,6-tri-\a-pyridyl-1,3,5-triazine Ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00867E
_journal_year                    2019
_chemical_formula_moiety         'C18 H12 N8 O8 U'
_chemical_formula_sum            'C18 H12 N8 O8 U'
_chemical_formula_weight         706.39
_chemical_melting_point          ?
_chemical_name_common            UTPYZ
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-05 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.384(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.345(3)
_cell_length_b                   19.718(5)
_cell_length_c                   11.382(3)
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.74
_cell_volume                     2084.3(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      283.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.855
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            SHELTXPREP
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0085P)^2^+2.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3853
_reflns_number_total             4794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00867e2.cif
_cod_data_source_block           UTPTZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2084.4(9)
_cod_database_code               7233093
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C4(H4), C15(H15), C10(H10), C2(H2), C16(H16), C18(H18),
 C11(H11), C17(H17), C1(H1), C3(H3)
;
_shelx_res_checksum              47842
_olex2_submission_special_instructions 'No special instructions were received'