Synthesis and characterization of tetrathiol-substituted double-decker or ladder silsesquioxane nano-cores.
Liu, Yujia; Kigure, Mana; Okawa, Riho; Takeda, Nobuhiro; Unno, Masafumi; Ouali, Armelle; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3473–3478; doi:10.1039/d1dt00042j

data_7706686
_publ_section_title
;
 Synthesis and characterization of tetrathiol-substituted double-decker or
 ladder silsesquioxane nano-cores.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3473
_journal_page_last               3478
_journal_paper_doi               10.1039/d1dt00042j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C60 H68 O14 S4 Si10'
_chemical_formula_sum            'C60 H68 O14 S4 Si10'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-05-09 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                89.636(3)
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_cell_length_c                   20.1689(18)
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_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 5.8140
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_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
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_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0424
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear; Rigaku, 2013'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
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_refine_ls_restrained_S_all      1.061
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_refine_ls_R_factor_gt           0.0470
_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^)+(0.0748P)^2^+2.1347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12685
_reflns_number_total             15743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00042j2.cif
_cod_data_source_block           19mk10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706686.cif.
;
_cod_database_code               7706686
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              47029
_shelx_hkl_checksum              17276