The photophysical properties of naphthalene bridged disilanes
Kumar, Vipin B.; Fleming, Cassandra L.; Murali, Sai Shruthi; Hume, Paul A.; Davis, Nathaniel J. L. K.; Söhnel, Tilo; Leitao, Erin M.; RSC Advances 11 (2021) 21343–21350; doi:10.1039/D1RA02961D

data_7243067
_publ_section_title
;
 The photophysical properties of naphthalene bridged disilanes
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              21343
_journal_page_last               21350
_journal_paper_doi               10.1039/D1RA02961D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C24 H24 Si2'
_chemical_formula_sum            'C24 H24 Si2'
_chemical_formula_weight         368.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2512(2)
_cell_length_b                   18.1877(6)
_cell_length_c                   12.5609(3)
_cell_measurement_reflns_used    13841
_cell_measurement_temperature    174(30)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      4.3800
_cell_volume                     2049.85(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      174(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -8.00  69.00   0.50    0.20    --   47.48 -57.00 -30.00  154
  2  \w     51.00  79.00   0.50    0.20    --   47.48-133.00 -40.00   56
  3  \w     84.00 116.00   0.50    0.70    --  101.53-133.00 -40.00   64
  4  \w     82.00 112.00   0.50    0.70    --  101.53-111.00 -30.00   60
  5  \w     93.00 118.00   0.50    0.70    --  101.53 -61.00 -60.00   50
  6  \w     86.00 124.00   0.50    0.70    --  101.53  30.00-150.00   76
  7  \w    136.00 178.00   0.50    0.70    --  101.53  30.00-150.00   84
  8  \w    150.00 176.00   0.50    0.70    --  101.53 111.00 -30.00   52
  9  \w    131.00 156.00   0.50    0.70    --  101.53 133.00  26.00   50
 10  \w    102.00 146.00   0.50    0.70    --  101.53 111.00 -30.00   88
 11  \w    128.00 167.00   0.50    0.70    --  101.53  45.00   0.00   78
 12  \w    100.00 147.00   0.50    0.70    --  101.53 111.00   0.00   94
 13  \w     81.00 177.00   0.50    0.70    --  101.53  45.00  30.00  192
 14  \w    122.00 177.00   0.50    0.70    --  101.53  30.00 150.00  110
 15  \w     88.00 129.00   0.50    0.70    --  101.53 -77.00 120.00   82
 16  \w     74.00  99.00   0.50    0.70    --  101.53-136.00 140.00   50
 17  \w     78.00 107.00   0.50    0.70    --  101.53 -95.00 150.00   58
 18  \w     47.00  72.00   0.50    0.20    --   47.48-136.00 140.00   50
 19  \w     43.00  84.00   0.50    0.20    --   47.48 -99.00 120.00   82
 20  \w     38.00 112.00   0.50    0.70    --  101.53-111.00  90.00  148
 21  \w     40.00  78.00   0.50    0.70    --  101.53-133.00 -40.00   76
 22  \w     22.00 107.00   0.50    0.70    --  101.53 -95.00 -30.00  170
 23  \w     27.00  80.00   0.50    0.70    --  101.53 -77.00 120.00  106
 24  \w     26.00 112.00   0.50    0.70    --  101.53-111.00 120.00  172
 25  \w     29.00  55.00   0.50    0.70    --  101.53-111.00 -30.00   52
 26  \w     36.00  83.00   0.50    0.70    --  101.53 -61.00 -60.00   94
 27  \w     87.00 124.00   0.50    0.70    --  101.53  45.00   0.00   74
 28  \w    116.00 142.00   0.50    0.70    --  101.53 136.00-154.00   52
 29  \w     94.00 119.00   0.50    0.20    --   47.48  57.00-150.00   50
 30  \w     28.00  87.00   0.50    0.20    --   47.48  57.00-150.00  118
 31  \w    -61.00 -28.00   0.50    0.70    --  -90.25 133.00  26.00   66
 32  \w    -80.00 -55.00   0.50    0.20    --  -47.48 133.00  26.00   50
 33  \w   -112.00 -27.00   0.50    0.70    --  -90.25  61.00-120.00  170
 34  \w    -82.00 -57.00   0.50    0.20    --  -47.48 136.00-154.00   50
 35  \w   -126.00 -26.00   0.50    0.20    --  -47.48 -38.00 -90.00  200
 36  \w   -109.00 -72.00   0.50    0.20    --  -47.48-133.00 -40.00   74
 37  \w     81.00 109.00   0.50    0.70    --  101.53  30.00 150.00   56
 38  \w     22.00  52.00   0.50    0.70    --  101.53 -95.00 150.00   60
 39  \w   -116.00 -91.00   0.50    0.20    --  -47.48-136.00 140.00   50
 40  \w   -122.00 -22.00   0.50    0.20    --  -47.48 -77.00  60.00  200
 41  \w   -110.00 -85.00   0.50    0.20    --  -47.48-125.00 -90.00   50
 42  \w   -139.00-114.00   0.50    0.70    --  -90.25-133.00 -40.00   50
 43  \w   -167.00-115.00   0.50    0.70    --  -90.25 -95.00-120.00  104
 44  \w   -164.00 -66.00   0.50    0.70    --  -90.25-136.00 140.00  196
 45  \w   -160.00 -63.00   0.50    0.70    --  -90.25 -77.00 150.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024072000
_diffrn_orient_matrix_UB_12      0.0843920000
_diffrn_orient_matrix_UB_13      0.0099109000
_diffrn_orient_matrix_UB_21      -0.0286758000
_diffrn_orient_matrix_UB_22      -0.0072805000
_diffrn_orient_matrix_UB_23      0.1153211000
_diffrn_orient_matrix_UB_31      0.1692671000
_diffrn_orient_matrix_UB_32      -0.0000612000
_diffrn_orient_matrix_UB_33      0.0509252000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24447
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.731
_diffrn_reflns_theta_min         5.891
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0518P)^2^+1.1614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3151
_reflns_number_total             3691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02961d2.cif
_cod_data_source_block           vk19_29
_cod_database_code               7243067
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C24H24Si2
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.797
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              31875
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.610
_oxdiff_exptl_absorpt_empirical_full_min 0.610