The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores
Huang, Rongjuan; Ward, Jonathan S.; Kukhta, Nadzeya A.; Avó, João; Gibson, Jamie; Penfold, Thomas; Lima, João C.; Batsanov, Andrei S.; Berberan-Santos, Mário N.; Bryce, Martin R.; Dias, Fernando B.; Journal of Materials Chemistry C 6 (2018) 9238–; doi:10.1039/C8TC02987C

data_7237440
_publ_section_title
;
 The influence of molecular conformation on the photophysics of organic
 room temperature phosphorescent luminophores
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9238
_journal_paper_doi               10.1039/C8TC02987C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C38 H26 N2 S3'
_chemical_formula_sum            'C38 H26 N2 S3'
_chemical_formula_weight         606.79
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-10-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.458(2)
_cell_angle_beta                 95.161(2)
_cell_angle_gamma                92.542(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9477(4)
_cell_length_b                   11.9549(7)
_cell_length_c                   15.9521(9)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.57
_cell_volume                     1507.38(14)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.164
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.0882 before and 0.0437 after correction. 
 The Ratio of minimum to maximum transmission is 0.9552. 
 The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       irregular
_exptl_crystal_F_000             632
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, hexane'
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     538
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0480P)^2^+0.8910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6612
_reflns_number_total             8786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02987c2.cif
_cod_data_source_block           DPTZ-Me-DBT_17srv254
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237440
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.874
_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. Shared sites
{C25A, C25B}
3. Restrained distances
 N2B-C9 \\sim N2A-C9
 with sigma of 0.02
 N2B-C25A \\sim N2A-C25A
 with sigma of 0.02
 N2B-C31B \\sim N2A-C31A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N2B) = Uanis(N2A)
Uanis(C25A) = Uanis(C25B)
Uanis(C35B) = Uanis(C35A)
Uanis(C34B) = Uanis(C34A)
Uanis(C33B) = Uanis(C33A)
Uanis(C36A) = Uanis(C36B)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{S2, N1, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C37} sigma
for 1-2: 0.02, 1-3: 0.04
as
{S3A, N2A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A,
C36A, C38A}
{S2, N1, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C37} sigma
for 1-2: 0.02, 1-3: 0.04
as
{S3B, N2B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B, C34B, C35B,
C36B, C38B}
7. Others
 Fixed Sof: S3A(0.67) N2A(0.67) C25A(0.67) C26A(0.67) C27A(0.67) H27A(0.67)
 C28A(0.67) H28A(0.67) C29A(0.67) H29A(0.67) C30A(0.67) C31A(0.67) C32A(0.67)
 C33A(0.67) H33A(0.67) C34A(0.67) H34A(0.67) C35A(0.67) H35A(0.67) C36A(0.67)
 H36A(0.67) C38A(0.67) H38A(0.67) H38B(0.67) H38C(0.67) S3B(0.33) N2B(0.33)
 C25B(0.33) C26B(0.33) C27B(0.33) H27B(0.33) C28B(0.33) H28B(0.33) C29B(0.33)
 H29B(0.33) C30B(0.33) C31B(0.33) C32B(0.33) C33B(0.33) H33B(0.33) C34B(0.33)
 H34B(0.33) C35B(0.33) H35B(0.33) C36B(0.33) H36B(0.33) C38B(0.25) H38D(0.25)
 H38E(0.25) H38F(0.25) C38C(0.08) H38G(0.08) H38H(0.08) H38I(0.08)
8.a Riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27A(H27A), C28A(H28A),
 C29A(H29A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C27B(H27B),
 C28B(H28B), C29B(H29B), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B),
 C38C(H38G,H38H,H38I)
8.b Rotating group:
 C37(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F)
;
_shelx_res_checksum              40999
_shelx_hkl_checksum              37910
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'