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_7233094
_publ_section_title
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 Structural Evolution and Tuneable Photoluminescence of f-Element Bearing
 Coordination Polymers of the 2,4,6-tri-\a-pyridyl-1,3,5-triazine Ligand
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00867E
_journal_year                    2019
_chemical_formula_moiety         'C22 H20 N11 O10 Yb'
_chemical_formula_sum            'C22 H20 N11 O10 Yb'
_chemical_formula_weight         771.53
_chemical_melting_point          ?
_chemical_name_common            YbTPTZ
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2019-07-05 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.469(4)
_cell_angle_beta                 94.225(4)
_cell_angle_gamma                100.880(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9111(11)
_cell_length_b                   11.7258(12)
_cell_length_c                   12.4564(13)
_cell_measurement_reflns_used    59796
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      39.307
_cell_measurement_theta_min      2.472
_cell_volume                     1408.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.710
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.710
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59796
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.307
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         11871
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+4.5252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8755
_reflns_number_total             11871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00867e2.cif
_cod_data_source_block           YbTPTZ-3
_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 
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_cod_database_code               7233094
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              83602