Synthesis, structure, and fluorescence properties of coordination polymers of 3,5-bis(1′,2′,4′-triazol-1′-yl) pyridine
Yu, Huaguang; Sun, Jing; CrystEngComm 23 (2021) 1744–1755; doi:10.1039/D0CE01649G

data_7242088
_publ_section_title
;
 Synthesis, structure, and fluorescence properties of coordination
 polymers of 3,5-bis(1&#x2032;,2&#x2032;,4&#x2032;-triazol-1&#x2032;-yl)
 pyridine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1744
_journal_page_last               1755
_journal_paper_doi               10.1039/D0CE01649G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C54 H38 N28 O14 Zn3'
_chemical_formula_sum            'C54 H38 N28 O14 Zn3'
_chemical_formula_weight         1499.29
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc26mb6d
_audit_creation_date             2019-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                81.3080(10)
_cell_angle_beta                 73.1370(10)
_cell_angle_gamma                88.2060(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1603(5)
_cell_length_b                   11.7436(5)
_cell_length_c                   13.3228(6)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.20
_cell_volume                     1503.70(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21921
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0849 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8488. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0553P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5183
_reflns_number_total             6858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01649g2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242085--7242088.cif.'
_cod_database_code               7242088
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N12B-C26B = N14B-N12B = N14B-C27B = N13B-C27B = N13B-C26B = N14A-N12A = N12A-
 C26A = N13A-C26A = N13A-C27A = N14A-C27A
 1.34 with sigma of 0.03
3. Restrained planarity
 N12B, C27B, N13B, C26B
 with sigma of 0.1
 N12A, C26A, N13A, C27A, N14A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N14B) = Uanis(N14A)
Uanis(C27A) = Uanis(C27B)
Uanis(N13B) = Uanis(N13A)
Uanis(C26A) = Uanis(C26B)
5. Others
 Sof(C26A)=Sof(H26A)=Sof(N14A)=Sof(N12A)=Sof(N13A)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(N14B)=Sof(N13B)=Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=Sof(N12B)=FVAR(1)
6.a Rotating group:
 O7(H7a,H7b)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C25(H25), C24(H24), C22(H22), C16(H16), C7(H7), C9(H9),
 C10(H10), C5(H5), C11(H11), C13(H13), C20(H20), C14(H14), C19(H19), C26A(H26A),
  C27B(H27B), C26B(H26B), C27A(H27A)
;
_shelx_res_checksum              21371
_shelx_fab_checksum              83979
_olex2_submission_special_instructions 'No special instructions were received'