Ag-Induced metallogel based on cyclooctatetrathiophene: structural characterization and stimuli-responsive properties.
Tian, Yu; Wang, Chenglong; Wang, Guangxia; Xu, Li; Wang, Hua; Soft matter 17 (2021) 341–345; doi:10.1039/d0sm01957g

data_1559864
_publ_section_title
;
 Ag-Induced metallogel based on cyclooctatetrathiophene: structural
 characterization and stimuli-responsive properties.
;
_journal_issue                   2
_journal_name_full               'Soft matter'
_journal_page_first              341
_journal_page_last               345
_journal_paper_doi               10.1039/d0sm01957g
_journal_volume                  17
_journal_year                    2021
_chemical_formula_moiety         'C32 H30 N2 S4 Si2'
_chemical_formula_sum            'C32 H30 N2 S4 Si2'
_chemical_formula_weight         627.02
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   38.5368(12)
_cell_length_b                   38.5368(12)
_cell_length_c                   13.3783(8)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.571
_cell_measurement_theta_min      3.066
_cell_volume                     17206.1(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.51
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            88900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0693 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.9252. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0380P)^2^+27.4188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4951
_reflns_number_total             6711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sm01957g2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
Adding full bibliography for 1559863--1559864.cif.

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C27.43 H25.71 N1.71 S3.43 Si1.71'
_cod_original_formula_weight         537.43
_cod_original_formula_moiety         '0.86(C32 H30 N2 S4 Si2)'
_cod_original_formula_units_Z            21
_cod_original_cell_volume        17206.1(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1559864
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00J(H00J), C00K(H00K), C00Q(H00Q), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
2.b Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00D), C00S(H00E,H00F,H00G), C00X(H00H,H00I,H00L), C012(H01A,
 H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I)
;
_shelx_res_checksum              98764
_shelx_hkl_checksum              31368
_olex2_submission_special_instructions 'No special instructions were received'