Visualization and Manipulation of Molecular Motion in the Solid State through Photoinduced Clusteroluminescence.
Zhang, Haoke; Du, Lili; Wang, Lin; Liu, Junkai; Wan, Qing; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Phillips, David Lee; Tang, Ben Zhong; The journal of physical chemistry letters  (2019) 7077–7085; doi:10.1021/acs.jpclett.9b02752

data_8000324
_publ_section_title
;
 Visualization and Manipulation of Molecular Motion in the Solid State
 through Photoinduced Clusteroluminescence.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7077
_journal_page_last               7085
_journal_paper_doi               10.1021/acs.jpclett.9b02752
_journal_year                    2019
_chemical_formula_moiety         'C20 H26'
_chemical_formula_sum            'C20 H26'
_chemical_formula_weight         266.41
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                102.817(7)
_cell_angle_beta                 100.053(8)
_cell_angle_gamma                102.883(8)
_cell_formula_units_Z            1
_cell_length_a                   5.5945(6)
_cell_length_b                   6.5367(5)
_cell_length_c                   11.7666(9)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    199.99(11)
_cell_measurement_theta_max      28.3690
_cell_measurement_theta_min      3.8510
_cell_volume                     397.49(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
  1 omega  -55.00   44.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7871  -57.0000  -60.0000 99

  2 omega  -20.00   63.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7871   57.0000  120.0000 83

  3 omega  -45.00   53.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7871  -57.0000 -180.0000 98
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0372003000
_diffrn_orient_matrix_UB_12      0.0720500000
_diffrn_orient_matrix_UB_13      -0.0347060000
_diffrn_orient_matrix_UB_21      0.1268979000
_diffrn_orient_matrix_UB_22      -0.0025078000
_diffrn_orient_matrix_UB_23      0.0178568000
_diffrn_orient_matrix_UB_31      -0.0205321000
_diffrn_orient_matrix_UB_32      -0.0904489000
_diffrn_orient_matrix_UB_33      -0.0502312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2113
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             146
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0880P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1096
_reflns_number_total             1503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02752_si_002.cif
_cod_data_source_block           haoke4c_200k
_cod_original_cell_volume        397.50(6)
_cod_database_code               8000324
_chemical_oxdiff_formula         'ph4 C2 '
_reflns_odcompleteness_completeness 98.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              92312
_shelx_hkl_checksum              2498
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-12
_olex2_submission_special_instructions 'No special instructions were received'