#------------------------------------------------------------------------------
#$Date: 2020-03-04 08:15:04 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126126
loop_
_publ_author_name
'Lin, Wei-Bin'
'He, Dong-Qiang'
'Lu, Hai-Yan'
'Hu, Zhi-Qiang'
'Chen, Chuan-Feng'
_publ_section_title
;
 Sign inversions of circularly polarized luminescence for helical
 compounds by chemically fine-tuning operations.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1863
_journal_page_last               1866
_journal_paper_doi               10.1039/c9cc08573d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H36 O2'
_chemical_formula_sum            'C42 H36 O2'
_chemical_formula_weight         572.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.36670(10)
_cell_length_b                   16.1708(2)
_cell_length_c                   15.3924(2)
_cell_measurement_reflns_used    8022
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.1970
_cell_measurement_theta_min      4.0730
_cell_volume                     2912.85(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -23.00   0.50    0.05    --  -47.20  84.00 -41.00   62
  2  ω    -18.00  71.00   0.50    0.05    --   47.20 -84.00-161.00  178
  3  ω    -67.00 -27.00   0.50    0.10    --  -99.00  84.00 -41.00   80
  4  ω   -147.00 -79.00   0.50    0.10    --  -99.00 -84.00-161.00  136
  5  ω     35.00 129.00   0.50    0.10    --  103.25 -84.00-161.00  188
  6  ω    102.00 127.00   0.50    0.10    --  103.25  84.00 -41.00   50
  7  ω   -119.00 -71.00   0.50    0.05    --  -47.20-125.00 -90.00   96
  8  ω    -97.00 -72.00   0.50    0.05    --  -47.20-125.00   0.00   50
  9  ω   -120.00 -79.00   0.50    0.05    --  -47.20-125.00 -30.00   82
 10  ω     49.00 119.00   0.50    0.05    --   47.20  38.00 -60.00  140
 11  ω   -117.00 -89.00   0.50    0.10    --  -99.00 -45.00 -90.00   56
 12  ω     83.00 167.00   0.50    0.10    --  103.25  77.00-120.00  168
 13  ω    125.00 151.00   0.50    0.10    --  103.25  15.00  60.00   52
 14  ω     37.00 115.00   0.50    0.10    --  103.25 -45.00  60.00  156
 15  ω    110.00 168.00   0.50    0.10    --  103.25  45.00 -60.00  116
 16  ω     90.00 117.00   0.50    0.10    --  103.25  15.00  60.00   54
 17  ω     93.00 163.00   0.50    0.10    --  103.25  61.00 -90.00  140
 18  ω     91.00 139.00   0.50    0.10    --  103.25  45.00-120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1260625000
_diffrn_orient_matrix_UB_12      0.0176518000
_diffrn_orient_matrix_UB_13      0.0106527000
_diffrn_orient_matrix_UB_21      -0.0350156000
_diffrn_orient_matrix_UB_22      0.0820315000
_diffrn_orient_matrix_UB_23      -0.0524303000
_diffrn_orient_matrix_UB_31      0.0144641000
_diffrn_orient_matrix_UB_32      0.0451076000
_diffrn_orient_matrix_UB_33      0.0912415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9791
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.346
_diffrn_reflns_theta_min         4.085
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0398
_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/[σ²(Fo²)+(0.0521P)²+2.4072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2713
_reflns_number_total             2912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08573d2.cif
_cod_data_source_block           tx1097
_cod_database_code               7126126
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHO
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21138(8) 0.98121(5) 0.31113(7) 0.0313(2) Uani 1 1 d . . . . .
C1 C 0.15198(11) 0.91850(7) 0.33781(8) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.03471(11) 0.92767(8) 0.31589(9) 0.0280(3) Uani 1 1 d . . . . .
H2 H -0.000919 0.975708 0.287413 0.034 Uiso 1 1 calc R . . . .
C3 C -0.02898(10) 0.86493(8) 0.33663(8) 0.0271(3) Uani 1 1 d . . . . .
H3 H -0.107957 0.870088 0.320077 0.033 Uiso 1 1 calc R . . . .
C4 C 0.02428(10) 0.79432(8) 0.38200(8) 0.0235(3) Uani 1 1 d . . . . .
C5 C -0.04186(10) 0.72179(8) 0.39863(9) 0.0274(3) Uani 1 1 d . . . . .
H5A H -0.120388 0.725010 0.358343 0.033 Uiso 1 1 calc R . . . .
H5B H -0.042057 0.722613 0.461589 0.033 Uiso 1 1 calc R . . . .
C6 C 0.01216(10) 0.64220(8) 0.38062(9) 0.0288(3) Uani 1 1 d . . . . .
H6A H -0.028886 0.595191 0.393593 0.035 Uiso 1 1 calc R . . . .
H6B H 0.007375 0.639626 0.316519 0.035 Uiso 1 1 calc R . . . .
C7 C 0.13569(10) 0.63850(7) 0.44054(8) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.19545(9) 0.71225(7) 0.46430(8) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.14429(10) 0.78776(7) 0.41146(8) 0.0206(2) Uani 1 1 d . . . . .
C10 C 0.20950(10) 0.84861(7) 0.38473(8) 0.0210(3) Uani 1 1 d . . . . .
C11 C 0.19095(10) 0.56152(7) 0.47283(8) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.13485(12) 0.48428(8) 0.44839(10) 0.0304(3) Uani 1 1 d . . . . .
H12 H 0.057610 0.483405 0.414151 0.037 Uiso 1 1 calc R . . . .
C13 C 0.19177(12) 0.41101(8) 0.47404(10) 0.0348(3) Uani 1 1 d . . . . .
H13 H 0.153181 0.361183 0.457013 0.042 Uiso 1 1 calc R . . . .
C14 C 0.33149(10) 0.83607(7) 0.39118(8) 0.0206(2) Uani 1 1 d . . . . .
C15 C 0.36168(10) 0.76527(7) 0.35261(8) 0.0221(3) Uani 1 1 d . . . . .
H15 H 0.308179 0.723364 0.331152 0.027 Uiso 1 1 calc R . . . .
C16 C 0.47007(10) 0.75635(8) 0.34574(8) 0.0248(3) Uani 1 1 d . . . . .
H16 H 0.487780 0.708974 0.318839 0.030 Uiso 1 1 calc R . . . .
C17 C 0.55302(10) 0.81737(8) 0.37858(8) 0.0259(3) Uani 1 1 d . . . . .
C18 C 0.52414(11) 0.88627(8) 0.42038(9) 0.0274(3) Uani 1 1 d . . . . .
H18 H 0.579132 0.926565 0.445177 0.033 Uiso 1 1 calc R . . . .
C19 C 0.41527(11) 0.89633(8) 0.42598(8) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.397843 0.943641 0.453148 0.030 Uiso 1 1 calc R . . . .
C20 C 0.66954(11) 0.80949(10) 0.36792(10) 0.0354(3) Uani 1 1 d . . . . .
H20A H 0.724431 0.794813 0.425889 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.690742 0.861288 0.347572 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.667647 0.767354 0.323522 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.22728(13) 0.96683(9) 0.22460(10) 0.0358(3) Uani 1 1 d . . . . .
H21A H 0.155427 0.952464 0.179904 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.280548 0.922345 0.230361 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.256569 1.016026 0.205311 0.054 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C21 113.74(10) . . ?
O1 C1 C10 120.72(11) . . ?
C2 C1 O1 117.47(11) . . ?
C2 C1 C10 121.81(12) . . ?
C3 C2 C1 119.61(11) . . ?
C2 C3 C4 120.41(11) . . ?
C3 C4 C5 122.22(11) . . ?
C3 C4 C9 120.20(11) . . ?
C9 C4 C5 117.55(11) . . ?
C4 C5 C6 109.64(10) . . ?
C7 C6 C5 109.92(10) . . ?
C8 C7 C6 118.32(11) . . ?
C8 C7 C11 120.16(11) . . ?
C11 C7 C6 121.52(11) . . ?
C7 C8 C8 119.28(7) . 2_556 ?
C7 C8 C9 117.66(10) . . ?
C8 C8 C9 123.02(7) 2_556 . ?
C4 C9 C8 117.05(10) . . ?
C4 C9 C10 119.61(11) . . ?
C10 C9 C8 123.18(10) . . ?
C1 C10 C9 117.88(11) . . ?
C1 C10 C14 118.44(10) . . ?
C9 C10 C14 123.00(10) . . ?
C11 C11 C7 119.12(7) 2_556 . ?
C12 C11 C7 122.44(12) . . ?
C12 C11 C11 118.34(8) . 2_556 ?
C13 C12 C11 121.56(13) . . ?
C12 C13 C13 120.10(8) . 2_556 ?
C15 C14 C10 119.13(10) . . ?
C15 C14 C19 117.93(11) . . ?
C19 C14 C10 122.61(11) . . ?
C16 C15 C14 121.10(11) . . ?
C15 C16 C17 120.98(11) . . ?
C16 C17 C20 121.17(12) . . ?
C18 C17 C16 117.77(11) . . ?
C18 C17 C20 121.06(12) . . ?
C19 C18 C17 121.53(12) . . ?
C18 C19 C14 120.61(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3897(15) . ?
O1 C21 1.4270(17) . ?
C1 C2 1.3865(18) . ?
C1 C10 1.4046(17) . ?
C2 C3 1.3835(19) . ?
C3 C4 1.3884(17) . ?
C4 C5 1.4985(17) . ?
C4 C9 1.4087(16) . ?
C5 C6 1.5164(18) . ?
C6 C7 1.5090(16) . ?
C7 C8 1.3884(16) . ?
C7 C11 1.4297(17) . ?
C8 C8 1.438(2) 2_556 ?
C8 C9 1.4899(16) . ?
C9 C10 1.4150(17) . ?
C10 C14 1.4934(16) . ?
C11 C11 1.429(2) 2_556 ?
C11 C12 1.4191(17) . ?
C12 C13 1.3695(19) . ?
C13 C13 1.403(3) 2_556 ?
C14 C15 1.3950(16) . ?
C14 C19 1.3967(17) . ?
C15 C16 1.3858(17) . ?
C16 C17 1.3951(18) . ?
C17 C18 1.3898(19) . ?
C17 C20 1.5074(17) . ?
C18 C19 1.3862(18) . ?
