Excited-State Engineering of Oligothiophenes via Phosphorus Chemistry towards Strong Fluorescent Materials
Yang, Zi; Zhang, Zhikai; Xue, CeCe; Yang, Kai; Gao, Rong; Yu, Na; Ren, Yi; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D1CP03737D

data_7243614
_publ_section_title
;
 Excited-State Engineering of Oligothiophenes via Phosphorus Chemistry
 towards Strong Fluorescent Materials
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03737D
_journal_year                    2021
_chemical_formula_moiety         'C30 H19 P S6 Se'
_chemical_formula_sum            'C30 H19 P S6 Se'
_chemical_formula_weight         681.74
_chemical_name_common            T4
_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
_audit_creation_date             2021-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.616(3)
_cell_angle_beta                 97.874(3)
_cell_angle_gamma                100.725(3)
_cell_formula_units_Z            4
_cell_length_a                   8.8726(6)
_cell_length_b                   12.5498(8)
_cell_length_c                   25.9772(17)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.38
_cell_volume                     2807.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76864
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.209
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.3261.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11014
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+5.5529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8309
_reflns_number_total             11014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp03737d2.cif
_cod_data_source_block           mo_th3_pph_se_0m
_cod_database_code               7243614
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.807
_shelx_estimated_absorpt_t_min   0.707
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1-C01G \\sim S1-C01V
 with sigma of 0.001
 C2-C01G \\sim C2-C021 \\sim C021-C01V
 with sigma of 0.001
 C1A-C01G \\sim C1A-C01V \\sim C021-C01V
 with sigma of 0.001
 S2-C01G \\sim S2-C021
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H01C)=Sof(H02A)=Sof(S2)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(H01V)=Sof(H021)=Sof(S1)=Sof(C2)=Sof(H2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C012(H012), C015(H015), C017(H017), C01A(H01A),
 C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01J(H01J), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C024(H024), C01V(H01V),
 C01V(H01C), C021(H021), C021(H02A), C2(H2), C1A(H1A)
;
_shelx_res_checksum              72489
_olex2_submission_special_instructions 'No special instructions were received'