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_4132420
_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, 0.77(C H Cl3)'
_chemical_formula_sum            'C64.77 H76.77 Cl2.31 Si4'
_chemical_formula_weight         1049.52
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.068(11)
_cell_angle_beta                 109.078(19)
_cell_angle_gamma                109.676(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3113(0)
_cell_length_b                   17.1071(2)
_cell_length_c                   17.4051(2)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.9
_cell_measurement_theta_min      25.3
_cell_volume                     3180.0(6)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41370
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.998
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.989
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1121
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11053
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0726P)^2^+1.4320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10095
_reflns_number_total             11053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03833_si_005.cif
_cod_data_source_block           ty0317_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_cell_volume        3180.0(4)
_cod_database_code               4132420
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19627
_shelx_hkl_checksum              21525