Probing local structure of glass with orientation-dependent luminescence.
Tokoro, Yuichiro; Nakagawa, Tetsuya; Yamamoto, Shin-Ichi; Koizumi, Toshio; Oyama, Toshiyuki; Physical chemistry chemical physics : PCCP 25 (2023) 28113–28118; doi:10.1039/d3cp03565d

data_7247500
_publ_section_title
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 Probing local structure of glass with orientation-dependent luminescence.
;
_journal_issue                   41
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              28113
_journal_page_last               28118
_journal_paper_doi               10.1039/d3cp03565d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C48 H36 O2 Si2'
_chemical_formula_sum            'C48 H36 O2 Si2'
_chemical_formula_weight         700.990
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.339(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2799(5)
_cell_length_b                   17.2391(8)
_cell_length_c                   18.9684(7)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.27
_cell_volume                     3603.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93.15
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69381
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.94
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.9461.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             1473.227
_refine_diff_density_max         0.3230
_refine_diff_density_min         -0.3161
_refine_diff_density_rms         0.0589
_refine_ls_d_res_high            0.8293
_refine_ls_d_res_low             10.5090
_refine_ls_goodness_of_fit_ref   1.0344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0344
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.5316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -9
_reflns_number_gt                5630
_reflns_number_total             6607
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cp03565d3.cif
_cod_data_source_block           mo_20221129d3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7247498--7247501.cif.'
_cod_database_code               7247500
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00a,H00b), C00W(H00d,H00f)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00H(H00H), C00K(H00K), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01c), C01B(H01d), C01C(H01e),
 C01D(H01f), C01E(H01g), C01F(H01h), C01G(H01i)
;
_olex2_submission_special_instructions 'No special instructions were received'