Compression of a Flapping Mechanophore Accompanied by Thermal Void Collapse in a Crystalline Phase.
Yamakado, Takuya; Otsubo, Kazuya; Osuka, Atsuhiro; Saito, Shohei; Journal of the American Chemical Society 140 (2018) 6245–6248; doi:10.1021/jacs.8b03833

data_4132423
_publ_section_title
;
 Compression of a Flapping Mechanophore Accompanied by Thermal Void
 Collapse in a Crystalline Phase.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6245
_journal_page_last               6248
_journal_paper_doi               10.1021/jacs.8b03833
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C64 H76 Si4'
_chemical_formula_sum            'C64 H76 Si4'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 102.628(4)
_cell_angle_gamma                94.744(2)
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_cell_length_b                   19.556(2)
_cell_length_c                   34.096(4)
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_cell_measurement_theta_min      30.8
_cell_volume                     11507(2)
_computing_cell_refinement       'CrystalClear (RIGAKU, 2011)'
_computing_data_collection       'CrystalClear (RIGAKU, 2011)'
_computing_data_reduction        'CrystalClear (RIGAKU, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
;
 RIGAKU diffractometer with MicroMax-007HF generator, 

 VariMax optics, and PILATUS 200K hybrid pixel array detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            134998
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        63.000
_diffrn_reflns_theta_max         63.000
_diffrn_reflns_theta_min         2.270
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2488
_refine_ls_number_reflns         35497
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0565
_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^)+(0.1125P)^2^+3.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29718
_reflns_number_total             35497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03833_si_006.cif
_cod_data_source_block           ty0105_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132423
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50346
_shelx_hkl_checksum              20608