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_7239684
_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         'C37 H29 Co2 N7 O11 Si'
_chemical_formula_sum            'C37 H29 Co2 N7 O11 Si'
_chemical_formula_weight         893.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yac'
_space_group_name_H-M_alt        'C 1 2/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                 110.0766(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5305(6)
_cell_length_b                   18.3481(5)
_cell_length_c                   22.9597(6)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.976
_cell_measurement_theta_min      2.62
_cell_volume                     9310.3(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85010
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_min         1.541
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0917 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.8511. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.059
_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     527
_refine_ls_number_reflns         10313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0613P)^2^+12.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8187
_reflns_number_total             10313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01529a2.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
;Adding full bibliography for 7239684--7239686.cif.

 Adding full bibliography for 7239684--7239686.cif.
;
_cod_original_sg_symbol_Hall     '-C 2ybc'
_cod_original_sg_symbol_H-M      'C 2/n'
_cod_database_code               7239684
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.692
_shelx_estimated_absorpt_t_min   0.647
_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.a Riding coordinates:
 O10(H10A,H10B), O9(H9A,H9B)
2.b Rotating group:
 O11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C32(H32), C4(H4), C28(H28), C25(H25), C29(H29), C18(H18), C7(H7),
 C10(H10), C35(H35), C24(H24), C6(H6), C37(H37), C14(H14), C13(H13), C20(H20),
 C3(H3), C34(H34), C17(H17), C30(H30), C27(H27), C21(H21), C36(H36)
;
_shelx_res_checksum              89088
_shelx_fab_checksum              53895
_olex2_submission_special_instructions 'No special instructions were received'