Direct Quantification of Rapid and Efficient Single-Stroke Actuation by a Martensitic Transition in a Thermosalient Crystal.
Khalil, Abdullah; Karothu, Durga Prasad; Naumov, Panče; Journal of the American Chemical Society 141 (2019) 3371–3375; doi:10.1021/jacs.8b12752

data_4127813
_publ_section_title
;
 Direct Quantification of Rapid and Efficient Single-Stroke Actuation by a
 Martensitic Transition in a Thermosalient Crystal.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3371
_journal_page_last               3375
_journal_paper_doi               10.1021/jacs.8b12752
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C17 H10 F6 N2 O2 Pd'
_chemical_formula_sum            'C17 H10 F6 N2 O2 Pd'
_chemical_formula_weight         494.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                86.979(5)
_cell_angle_beta                 86.428(5)
_cell_angle_gamma                84.577(5)
_cell_formula_units_Z            4
_cell_length_a                   8.437(3)
_cell_length_b                   13.211(5)
_cell_length_c                   15.740(6)
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    290
_cell_measurement_theta_max      28.589
_cell_measurement_theta_min      2.426
_cell_volume                     1741.2(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      290
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.630
_diffrn_reflns_theta_min         1.298
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0258P)^2^+2.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7482
_reflns_number_total             8782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12752_si_008.cif
_cod_data_source_block           PHA-290K
_cod_database_code               4127813
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C6(H6), C10(H10), C0BA(H0BA), C8AA(H8AA), C3(H3),
 C4AA(H4AA), C3BA(H3BA), C12(H12), C4BA(H4BA), C6AA(H6AA), C9(H9), C2AA(H2AA),
 C5(H5), C2BA(H2BA), C1BA(H1BA), C7AA(H7AA), C4(H4), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'