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_7239686
_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 Cd2 O18 Si2, C9 H15 Cd N7 O4'
_chemical_formula_sum            'C65 H53 Cd3 N7 O22 Si2'
_chemical_formula_weight         1677.52
_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     iterative
_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                 93.237(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3181(12)
_cell_length_b                   26.176(3)
_cell_length_c                   23.3090(19)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.119
_cell_measurement_theta_min      2.342
_cell_volume                     8112.9(14)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_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  0.0596
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.967
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         18495
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12558
_reflns_number_total             18495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01529a2.cif
_cod_data_source_block           20161101-12-3_sq
_cod_depositor_comments
;Adding full bibliography for 7239684--7239686.cif.

 Adding full bibliography for 7239684--7239686.cif.
;
_cod_original_cell_volume        8112.8(13)
_cod_database_code               7239686
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.720
_shelx_estimated_absorpt_t_min   0.668
_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
 C54-C53A = C55A-C54 = C56A-C55A = C56A-C51A = C52A-C53A = C52A-C51A
 1.39 with sigma of 0.005
 C51B-C50B = C51A-C50A
 1.51 with sigma of 0.02
 O17B-C50B = O18B-C50B = O17A-C50A = O18A-C50A
 1.21 with sigma of 0.01
3. Restrained planarity
 C53A, C52A, C51A, C56A, C55A, C54, C50A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C51B) = Uanis(C51A)
Uanis(C52B) = Uanis(C52A)
Uanis(C53B) = Uanis(C53A)
Uanis(C55B) = Uanis(C55A)
Uanis(C56B) = Uanis(C56A)
Uanis(O17B) = Uanis(O17A)
Uanis(O18B) = Uanis(O18A)
5. Others
 Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56A)=Sof(C51A)=Sof(C50A)=Sof(O17A)=Sof(H18A)=Sof(O18A)=1-FVAR(1)
 Sof(C51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=Sof(H53B)=Sof(C55B)=Sof(H55B)=
 Sof(C56B)=Sof(H56B)=Sof(C50B)=Sof(O17B)=Sof(H18B)=Sof(O18B)=FVAR(1)
6.a Riding coordinates:
 O17B(H18B), O17A(H18A), O9(H9A,H9B), O21(H21A,H21B), O20(H20A,H20B), O19(H19A,
 H19B), O22(H22A,H22B)
6.b Rotating group:
 O14(H14A,H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C31(H31), C35(H35), C64(H64), C27(H27), C18(H18),
 C63(H63), C61(H61), C60(H60), C41(H41), C42(H42), C38(H38), C49(H49), C45(H45),
  C46(H46), C13(H13), C11(H11), C57(H57), C58(H58), C10(H10), C48(H48),
 C39(H39), C28(H28), C24(H24), C3(H3), C7(H7), C25(H25), C6(H6), C4(H4),
 C17(H17), C20(H20), C21(H21), C14(H14), C52B(H52B), C53B(H53B), C55B(H55B),
 C56B(H56B), C52A(H52A), C53A(H53A), C55A(H55A), C56A(H56A), C65(H65)
6.d Fitted hexagon refined as free rotating group:
 C51B(C52B,C53B,C54,C55B,C56B)
6.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_shelx_res_checksum              64099
_shelx_fab_checksum              83981
_olex2_submission_special_instructions 'No special instructions were received'