Structure-Kinetics Correlations in Isostructural Crystals of α-(ortho-Tolyl)-acetophenones: Pinning Down Electronic Effects Using Laser-Flash Photolysis in the Solid State.
Ayitou, Anoklase J.-L.; Flynn, Kristen; Jockusch, Steffen; Khan, Saeed I.; Garcia-Garibay, Miguel A; Journal of the American Chemical Society 138 (2016) 2644–2648; doi:10.1021/jacs.5b11657

data_4129900
_publ_section_title
;
 Structure-Kinetics Correlations in Isostructural Crystals of
 \a-(ortho-Tolyl)-acetophenones: Pinning Down Electronic Effects Using
 Laser-Flash Photolysis in the Solid State.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2644
_journal_page_last               2648
_journal_paper_doi               10.1021/jacs.5b11657
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C16 H16 O'
_chemical_formula_sum            'C16 H16 O'
_chemical_formula_weight         224.29
_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
_cell_angle_alpha                90
_cell_angle_beta                 109.124(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8879(11)
_cell_length_b                   8.7706(7)
_cell_length_c                   11.5969(10)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.43
_cell_measurement_theta_min      3.63
_cell_volume                     1238.51(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8791
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.888
_diffrn_reflns_theta_min         3.630
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       platelet
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0572P)^2^+0.6158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1568
_reflns_number_total             2165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b11657_si_003.cif
_cod_data_source_block           gg1423sa_a
_cod_original_cell_volume        1238.51(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129900
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2014-3
_shelx_res_checksum              22358
_shelx_hkl_checksum              97746