Synthesis, structure, and photoluminescence properties of coordination polymers of 4,4′,4′′,4′′′-tetrakiscarboxyphenylsilane and 3,5-bis(1′,2′,4′-triazol-1′-yl)pyridine
Sun, Jing; Zhou, Tao; Pan, Dalong; Zhang, Xinzhu; Wang, Yuying; Shi, Yao-Cheng; Yu, Huaguang; CrystEngComm 22 (2020) 534–545; doi:10.1039/C9CE01529A

data_7239685
_publ_section_title
;
 Synthesis, structure, and photoluminescence properties of coordination
 polymers of
 4,4&#x2032;,4&#x2032;&#x2032;,4&#x2032;&#x2032;&#x2032;-tetrakiscarboxyphenylsilane
 and 3,5-bis(1&#x2032;,2&#x2032;,4&#x2032;-triazol-1&#x2032;-yl)pyridine
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              534
_journal_page_last               545
_journal_paper_doi               10.1039/C9CE01529A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C56 H38 Co2 O18 Si2, C9 H15 Co N7 O4'
_chemical_formula_sum            'C65 H53 Co3 N7 O22 Si2'
_chemical_formula_weight         1517.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.599(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1934(7)
_cell_length_b                   25.8250(14)
_cell_length_c                   23.1357(12)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.36
_cell_volume                     7879.7(7)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            242038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.577
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         18643
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0570P)^2^+7.6385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13996
_reflns_number_total             18643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01529a2.cif
_cod_data_source_block           2_sq
_cod_depositor_comments
;Adding full bibliography for 7239684--7239686.cif.

 Adding full bibliography for 7239684--7239686.cif.
;
_cod_database_code               7239685
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.670
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C53A-C54 = C55B-C54 = C56B-C55B = C51A-C56B = C52A-C53A = C52A-C51A
 1.39 with sigma of 0.01
 C50A-C51A = C50A-C51A
 1.53 with sigma of 0.02
3. Restrained planarity
 C50A, C51A, C52A, C53A, C55B, C56B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C52A) = Uanis(C53A) = Uanis(C55A) = Uanis(C56A)
Uanis(C55B) = Uanis(C56B) = Uanis(C52A) = Uanis(C53A)
5. Others
 Sof(O17A)=Sof(H17A)=Sof(O18A)=Sof(C50A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=1-FVAR(1)
 Sof(O18B)=Sof(O17B)=Sof(H17B)=Sof(C50B)=Sof(C51B)=Sof(C52B)=Sof(H52B)=
 Sof(C53B)=Sof(H53B)=Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(H56B)=FVAR(1)
6.a Riding coordinates:
 O9(H9A,H9B), O17A(H17A), O17B(H17B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,
 H21B), O22(H22A,H22B)
6.b Rotating group:
 O14(H14A,H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6A), C4(H4), C3(H3), C17(H17), C18(H18), C20(H20), C21(H21),
 C10(H10), C11(H11), C13(H13), C14(H14), C25(H25), C24(H24), C28(H28), C27(H27),
  C31(H31), C32(H32), C34(H34), C35(H35), C42(H42), C41(H41), C39(H39),
 C38(H38), C45(H45), C46(H46), C48(H48), C49(H49), C52B(H52B), C53B(H53B),
 C55A(H55A), C56A(H56A), C52A(H52A), C53A(H53A), C55B(H55B), C56B(H56B),
 C64(H64), C65(H65), C63(H63), C60(H60), C61(H61), C57(H57), C58(H58)
6.d Fitted hexagon refined as free rotating group:
 C54(C55A,C56A,C51A,C52A,C53A)
6.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              39362
_shelx_fab_checksum              9632
_olex2_submission_special_instructions 'No special instructions were received'