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_4132422
_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         '2(C76 H100 Si4), 1.55(C H2 Cl2)'
_chemical_formula_sum            'C153.55 H203.1 Cl3.1 Si8'
_chemical_formula_weight         2383.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.530(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0525(12)
_cell_length_b                   33.864(3)
_cell_length_c                   30.643(3)
_cell_measurement_reflns_used    10355
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.9
_cell_measurement_theta_min      33.3
_cell_volume                     14582(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_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
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84914
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        63.999
_diffrn_reflns_theta_max         63.999
_diffrn_reflns_theta_min         2.884
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5156
_exptl_crystal_size_max          1.360
_exptl_crystal_size_mid          0.960
_exptl_crystal_size_min          0.350
_refine_diff_density_max         2.232
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2132
_refine_ls_number_reflns         23092
_refine_ls_number_restraints     995
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1246P)^2^+28.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.2604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20289
_reflns_number_total             23092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03833_si_004.cif
_cod_data_source_block           ty0104_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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C153.55 H203.10 Cl3.10 Si8'
_cod_database_code               4132422
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              6735
_shelx_hkl_checksum              15644