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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/03/8000324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8000324
loop_
_publ_author_name
'Zhang, Haoke'
'Du, Lili'
'Wang, Lin'
'Liu, Junkai'
'Wan, Qing'
'Kwok, Ryan T. K.'
'Lam, Jacky W. Y.'
'Phillips, David Lee'
'Tang, Ben Zhong'
_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
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   44.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7871  -57.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   63.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7871   57.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  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       'ω 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/[σ²(Fo²)+(0.0880P)²+0.0100P] where P=(Fo²+2Fc²)/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 > 2σ(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 '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-12
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C1 C 0.5129(2) 0.1934(2) 0.15288(11) 0.0351(4) Uani 1 1 d .
C2 C 0.6174(2) 0.4161(2) 0.17150(12) 0.0357(4) Uani 1 1 d .
C3 C 0.5435(2) 0.5618(2) 0.25414(11) 0.0375(4) Uani 1 1 d .
H3 H 0.6155 0.7135 0.2670 0.045 Uiso 1 1 calc R
C4 C 0.3696(2) 0.4963(2) 0.31881(12) 0.0377(4) Uani 1 1 d .
C5 C 0.2654(3) 0.2732(2) 0.30027(12) 0.0380(4) Uani 1 1 d .
C6 C 0.3391(2) 0.1276(2) 0.21834(12) 0.0375(4) Uani 1 1 d .
H6 H 0.2683 -0.0241 0.2061 0.045 Uiso 1 1 calc R
C7 C 0.8078(3) 0.5005(2) 0.10493(13) 0.0456(4) Uani 1 1 d .
H7A H 0.9500 0.4369 0.1176 0.068 Uiso 1 1 calc GR
H7B H 0.8690 0.6596 0.1348 0.068 Uiso 1 1 calc GR
H7C H 0.7283 0.4596 0.0191 0.068 Uiso 1 1 calc GR
C8 C 0.2952(3) 0.6631(3) 0.40558(13) 0.0522(5) Uani 1 1 d .
H8A H 0.3361 0.6431 0.4861 0.078 Uiso 1 1 calc GR
H8B H 0.1134 0.6451 0.3809 0.078 Uiso 1 1 calc GR
H8C H 0.3876 0.8097 0.4063 0.078 Uiso 1 1 calc GR
C9 C 0.0776(3) 0.1916(3) 0.36879(14) 0.0524(5) Uani 1 1 d .
H9A H 0.1542 0.2466 0.4550 0.079 Uiso 1 1 calc GR
H9B H 0.0287 0.0318 0.3458 0.079 Uiso 1 1 calc GR
H9C H -0.0722 0.2434 0.3500 0.079 Uiso 1 1 calc GR
C10 C 0.5785(2) 0.0233(2) 0.06407(11) 0.0409(4) Uani 1 1 d .
H10A H 0.5511 -0.1135 0.0890 0.049 Uiso 1 1 calc R
H10B H 0.7596 0.0730 0.0650 0.049 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C2 C1 C6 118.36(12) .
C2 C1 C10 122.38(12) .
C6 C1 C10 119.25(12) .
C1 C2 C7 121.60(12) .
C3 C2 C1 118.51(12) .
C3 C2 C7 119.88(12) .
C4 C3 C2 123.12(13) .
C3 C4 C5 118.30(12) .
C3 C4 C8 120.32(13) .
C5 C4 C8 121.37(13) .
C4 C5 C9 120.85(12) .
C6 C5 C4 118.75(12) .
C6 C5 C9 120.39(13) .
C5 C6 C1 122.94(13) .
C1 C10 C10 112.78(13) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3941(19) .
C1 C6 1.3946(18) .
C1 C10 1.5044(17) .
C2 C3 1.3886(19) .
C2 C7 1.5079(17) .
C3 C4 1.3881(18) .
C4 C5 1.3961(19) .
C4 C8 1.5035(18) .
C5 C6 1.3829(19) .
C5 C9 1.5085(18) .
C10 C10 1.533(3) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 -0.3(2) .
C2 C1 C6 C5 0.3(2) .
C2 C1 C10 C10 -84.14(18) 2_655
C2 C3 C4 C5 0.4(2) .
C2 C3 C4 C8 -179.08(11) .
C3 C4 C5 C6 -0.2(2) .
C3 C4 C5 C9 179.32(12) .
C4 C5 C6 C1 -0.2(2) .
C6 C1 C2 C3 -0.1(2) .
C6 C1 C2 C7 179.55(11) .
C6 C1 C10 C10 95.08(17) 2_655
C7 C2 C3 C4 -179.93(11) .
C8 C4 C5 C6 179.30(12) .
C8 C4 C5 C9 -1.2(2) .
C9 C5 C6 C1 -179.69(11) .
C10 C1 C2 C3 179.15(11) .
C10 C1 C2 C7 -1.2(2) .
C10 C1 C6 C5 -178.95(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 285883
