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_7233086
_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         'C20 H17 N10 Nd O10'
_chemical_formula_sum            'C20 H17 N10 Nd O10'
_chemical_formula_weight         701.67
_chemical_melting_point          ?
_chemical_name_common            NdTPTZ
_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
;
2019-07-05 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.9080(10)
_cell_angle_beta                 84.9420(10)
_cell_angle_gamma                69.8010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5728(2)
_cell_length_b                   10.6394(3)
_cell_length_c                   13.7014(3)
_cell_measurement_reflns_used    44507
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.277
_cell_volume                     1303.93(5)
_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      303(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44507
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0344P)^2^+3.9006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5481
_reflns_number_total             5982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00867e2.cif
_cod_data_source_block           NdTPTZ-2
_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_database_code               7233086
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28021