Polarized Species in an Organic Semiconductor Laser.
Zhou, Xuehong; Zhao, Manlin; Zhou, Jiadong; Liu, Linlin; Ma, Yuguang; The journal of physical chemistry letters 10 (2019) 7905–7909; doi:10.1021/acs.jpclett.9b03198

data_8000394
_publ_section_title
;
 Polarized Species in an Organic Semiconductor Laser.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7905
_journal_page_last               7909
_journal_paper_doi               10.1021/acs.jpclett.9b03198
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         '0.5(C404 H361.99 N20 S2.01)'
_chemical_formula_sum            'C202 H181 N10 S'
_chemical_formula_weight         2780.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.5019(5)
_cell_length_b                   16.1885(2)
_cell_length_c                   33.0801(5)
_cell_measurement_reflns_used    23540
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.9770
_cell_measurement_theta_min      2.6940
_cell_volume                     17592.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     33.00  58.00   0.50    2.98    --    5.00  17.00 -65.00   50
  2  \w    -57.00 -32.00   0.50    2.98    --    5.00 -17.00 124.00   50
  3  \w   -186.00-128.00   0.50    2.98    --  -98.80 -17.00 124.00  116
  4  \w    -61.00 -25.00   0.50    2.98    --  -98.80  17.00 -65.00   72
  5  \w     -7.00  29.00   0.50    0.74    --    0.00  72.00 120.00   72
  6  \w     37.00  73.00   0.50    0.74    --    0.00  72.00 120.00   72
  7  \w     -9.00  93.00   0.50    2.98    --    5.00  72.00  60.00  204
  8  \w   -101.00 -75.00   0.50    2.98    --  -98.80  19.00  60.00   52
  9  \w    -99.00 -74.00   0.50    2.98    --  -98.80  72.00 120.00   50
 10  \w    -73.00 -47.00   0.50    2.98    --  -98.80  72.00 120.00   52
 11  \w    -77.00  -9.00   0.50    2.98    --  -98.80  37.00 -30.00  136
 12  \w    -67.00 -10.00   0.50    2.98    --  -98.80  19.00  60.00  114
 13  \w   -182.00 -85.00   0.50    2.98    --  -98.80 -19.00-180.00  194
 14  \w    -74.00 -16.00   0.50    2.98    --  -98.80  72.00  60.00  116
 15  \w   -113.00 -20.00   0.50    2.98    --  -98.80  57.00  60.00  186
 16  \w   -163.00 -85.00   0.50    2.98    --  -98.80 -19.00  60.00  156
 17  \w   -104.00 -79.00   0.50    2.98    --  -98.80  72.00  90.00   50
 18  \w    -60.00 -35.00   0.50    2.98    --  -98.80  72.00  90.00   50
 19  \w   -113.00 -80.00   0.50    2.98    --  -98.80  72.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0429139000
_diffrn_orient_matrix_UB_12      0.0180984000
_diffrn_orient_matrix_UB_13      0.0339567000
_diffrn_orient_matrix_UB_21      0.0158567000
_diffrn_orient_matrix_UB_22      0.0101840000
_diffrn_orient_matrix_UB_23      -0.0370518000
_diffrn_orient_matrix_UB_31      -0.0102198000
_diffrn_orient_matrix_UB_32      0.0929469000
_diffrn_orient_matrix_UB_33      -0.0025850000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50841
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             5916
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         15631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0851P)^2^+14.3393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13740
_reflns_number_total             15631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b03198_si_002.cif
_cod_data_source_block           ocbzc
_cod_depositor_comments          'Adding full bibliography for 8000394.cif.'
_cod_database_code               8000394
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C2)=Sof(C7)=Sof(N1)=Sof(C2AA)=Sof(C4AA)=Sof(H4AB)=Sof(C5AA)=Sof(C6AA)=
 Sof(C6)=Sof(H6)=Sof(C8)=Sof(C6BA)=Sof(H6BA)=Sof(C8AA)=Sof(H8AA)=Sof(C5BA)=
 Sof(C9AA)=Sof(H3AC)=Sof(C8BA)=Sof(H8BA)=1-FVAR(1)
 Sof(C1)=Sof(C4)=Sof(N3)=Sof(S1)=Sof(C0BA)=Sof(C1BA)=Sof(H1BA)=Sof(C4BA)=
 Sof(H4BA)=Sof(C2BA)=Sof(C1AA)=Sof(H1AB)=Sof(C0AA)=Sof(C7BA)=Sof(C9)=Sof(C7AA)=
 Sof(H7AA)=Sof(H3AB)=Sof(C3)=Sof(C3BA)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00I(H00B,H00C), C00K(H00D,H00E), C00P(H00F,H00G), C00T(H00H,H00I), C00V(H00J,
 H00K), C00X(H00N,H00O), C00Y(H00P,H00R), C011(H01A,H01B), C018(H01C,H01D),
 C019(H01E,H01F), C01B(H01H,H01I), C01C(H01J,H01K), C01D(H01L,H01M), C01J(H01P,
 H01Q), C01L(H01S,H01T), C01M(H01U,H01V), C01N(H01W,H01X), C01Q(H01,H),
 C01T(H1AA,HA), C01U(H2AA,HB), C01X(H3AA,HC), C02A(H02A,H02B), C02F(H02D,H02E),
 C02H(H02F,H02H)
3.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C00A(H00A), C00L(H00L), C00M(H00M), C00Q(H00Q), C00U(H00U),
 C00Z(H00Z), C013(H013), C014(H014), C015(H015), C01A(H01G), C01E(H01N),
 C01G(H01O), C01K(H01R), C01O(H01Y), C01P(H01Z), C01S(H0AA), C01Y(H4AA),
 C01Z(H5AA), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02C(H02C), C02G(H02G),
 C02I(H02I), C02J(H02J), C02M(H02M), C02P(H02P), C02S(H02S), C02U(H02U),
 C02Y(H02Y), C1BA(H1BA), C4BA(H4BA), C1AA(H1AB), C4AA(H4AB), C6(H6), C6BA(H6BA),
  C8AA(H8AA), C7AA(H7AA), C3AA(H3AC), C3AA(H3AB), C8BA(H8BA)
;
_shelx_res_checksum              89720
_shelx_hkl_checksum              3689
_shelx_fab_checksum              65036
_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 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.748