#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:50:13 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567831.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_1567831
loop_
_publ_author_name
'Zheng, Xiaoxin'
'Han, Quanxiang'
'Lin, Qinglian'
'Li, Cuicui'
'Jiang, Jinke'
'Guo, Qing'
'Ye, Xin'
'Yuan, Wang Zhang'
'Liu, Yang'
'Tao, Xutang'
_publ_section_title
;
 A processable, scalable, and stable full-color ultralong afterglow system
 based on heteroatom-free hydrocarbon doped polymers.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              197
_journal_page_last               208
_journal_paper_doi               10.1039/d2mh00998f
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C27 H18'
_chemical_formula_sum            'C27 H18'
_chemical_formula_weight         342.41
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.476(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8045(4)
_cell_length_b                   15.5425(15)
_cell_length_c                   23.249(2)
_cell_measurement_reflns_used    4321
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      68.2446
_cell_measurement_theta_min      3.4215
_cell_volume                     1734.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12727
_diffrn_reflns_theta_full        68.35
_diffrn_reflns_theta_max         68.35
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        '? '
_diffrn_standards_interval_count '? '
_diffrn_standards_interval_time  '? '
_diffrn_standards_number         '? '
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1411P)²+1.8121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.2875
_reflns_number_gt                2216
_reflns_number_total             3100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2mh00998f20.cif
_cod_data_source_block           cu_zhengxx20210913_0m_a
_cod_depositor_comments          'Adding full bibliography for 1567831.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.5399(7) 0.5670(2) 0.24501(16) 0.0529(9) Uani 1 1 d . . .
C002 C 0.6323(7) 0.6169(2) 0.29134(17) 0.0551(10) Uani 1 1 d . . .
C003 C 0.3464(7) 0.5013(2) 0.25171(16) 0.0544(10) Uani 1 1 d . . .
C004 C 0.0357(7) 0.4233(3) 0.32483(19) 0.0614(11) Uani 1 1 d . . .
C005 C 0.6291(8) 0.5663(3) 0.18416(16) 0.0561(10) Uani 1 1 d . . .
C006 C 0.4898(7) 0.4995(3) 0.15562(17) 0.0581(10) Uani 1 1 d . . .
C007 C 0.5258(7) 0.6016(3) 0.34589(17) 0.0569(10) Uani 1 1 d . . .
C008 C 0.8471(8) 0.7137(3) 0.35852(17) 0.0618(11) Uani 1 1 d . . .
C009 C 0.3323(7) 0.5368(3) 0.35277(17) 0.0573(10) Uani 1 1 d . . .
C00A C 0.6598(8) 0.6627(3) 0.38732(18) 0.0613(11) Uani 1 1 d . . .
C00B C 0.8427(8) 0.6884(3) 0.29549(17) 0.0602(10) Uani 1 1 d . . .
H00A H 0.7859 0.7363 0.2710 0.072 Uiso 1 1 calc R . .
H00B H 1.0245 0.6685 0.2846 0.072 Uiso 1 1 calc R . .
C00C C 0.8142(8) 0.6171(3) 0.15670(18) 0.0623(11) Uani 1 1 d . . .
H00C H 0.9045 0.6621 0.1762 0.075 Uiso 1 1 calc R . .
C00D C 0.2975(8) 0.4545(3) 0.19537(17) 0.0618(11) Uani 1 1 d . . .
H00D H 0.3447 0.3940 0.1992 0.074 Uiso 1 1 calc R . .
H00E H 0.1049 0.4596 0.1815 0.074 Uiso 1 1 calc R . .
C00E C 0.2367(7) 0.4874(2) 0.30532(18) 0.0584(10) Uani 1 1 d . . .
C00F C 0.6274(9) 0.6744(3) 0.4454(2) 0.0734(12) Uani 1 1 d . . .
H00F H 0.5031 0.6405 0.4650 0.088 Uiso 1 1 calc R . .
C00G C -0.1186(8) 0.3622(3) 0.2944(2) 0.0687(12) Uani 1 1 d . . .
H00G H -0.1062 0.3573 0.2547 0.082 Uiso 1 1 calc R . .
C00H C 0.0135(8) 0.4322(3) 0.3843(2) 0.0662(12) Uani 1 1 d . . .
C00I C 0.7807(11) 0.7366(4) 0.4739(2) 0.0825(15) Uani 1 1 d . . .
H00I H 0.7564 0.7453 0.5130 0.099 Uiso 1 1 calc R . .
C00J C 0.5397(9) 0.4830(3) 0.09793(19) 0.0697(12) Uani 1 1 d . . .
H00J H 0.4477 0.4386 0.0782 0.084 Uiso 1 1 calc R . .
C00K C 0.8655(9) 0.6008(3) 0.0997(2) 0.0725(12) Uani 1 1 d . . .
H00K H 0.9922 0.6347 0.0808 0.087 Uiso 1 1 calc R . .
C00L C 0.7294(10) 0.5344(3) 0.07076(19) 0.0774(13) Uani 1 1 d . . .
H00L H 0.7658 0.5240 0.0324 0.093 Uiso 1 1 calc R . .
C00M C 1.0024(9) 0.7758(3) 0.3884(2) 0.0721(12) Uani 1 1 d . . .
H00M H 1.1280 0.8099 0.3694 0.086 Uiso 1 1 calc R . .
C00N C 0.1931(9) 0.5039(3) 0.40625(19) 0.0691(12) Uani 1 1 d . . .
H00H H 0.3306 0.4835 0.4348 0.083 Uiso 1 1 calc R . .
H00N H 0.0825 0.5487 0.4232 0.083 Uiso 1 1 calc R . .
C00O C 0.9691(10) 0.7864(3) 0.4464(2) 0.0809(14) Uani 1 1 d . . .
H00O H 1.0742 0.8272 0.4669 0.097 Uiso 1 1 calc R . .
C00P C -0.2915(9) 0.3085(3) 0.3239(3) 0.0794(14) Uani 1 1 d . . .
H00P H -0.3965 0.2672 0.3037 0.095 Uiso 1 1 calc R . .
C00Q C -0.1627(9) 0.3769(3) 0.4129(2) 0.0782(14) Uani 1 1 d . . .
H00Q H -0.1803 0.3819 0.4525 0.094 Uiso 1 1 calc R . .
C00R C -0.3106(9) 0.3150(3) 0.3821(3) 0.0883(17) Uani 1 1 d . . .
H00R H -0.4248 0.2772 0.4013 0.106 Uiso 1 1 calc R . .
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'
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
C002 C001 C003 121.1(3) . . ?
C002 C001 C005 130.1(4) . . ?
C003 C001 C005 108.7(3) . . ?
C001 C002 C007 119.3(4) . . ?
C001 C002 C00B 131.0(4) . . ?
C007 C002 C00B 109.7(3) . . ?
C00E C003 C001 119.6(4) . . ?
C00E C003 C00D 130.8(4) . . ?
C001 C003 C00D 109.6(3) . . ?
C00G C004 C00H 120.8(4) . . ?
C00G C004 C00E 130.7(4) . . ?
C00H C004 C00E 108.5(4) . . ?
C00C C005 C006 121.2(4) . . ?
C00C C005 C001 131.0(4) . . ?
C006 C005 C001 107.8(3) . . ?
C005 C006 C00J 119.8(4) . . ?
C005 C006 C00D 110.5(4) . . ?
C00J C006 C00D 129.7(4) . . ?
C009 C007 C002 119.9(4) . . ?
C009 C007 C00A 131.8(4) . . ?
C002 C007 C00A 108.3(4) . . ?
C00M C008 C00A 120.0(4) . . ?
C00M C008 C00B 130.4(4) . . ?
C00A C008 C00B 109.6(3) . . ?
C007 C009 C00E 120.3(4) . . ?
C007 C009 C00N 131.1(4) . . ?
C00E C009 C00N 108.5(4) . . ?
C00F C00A C008 119.9(4) . . ?
C00F C00A C007 131.2(4) . . ?
C008 C00A C007 108.9(4) . . ?
C002 C00B C008 103.6(3) . . ?
C002 C00B H00A 111.0 . . ?
C008 C00B H00A 111.0 . . ?
C002 C00B H00B 111.0 . . ?
C008 C00B H00B 111.0 . . ?
H00A C00B H00B 109.0 . . ?
C005 C00C C00K 119.2(4) . . ?
C005 C00C H00C 120.4 . . ?
C00K C00C H00C 120.4 . . ?
C006 C00D C003 103.4(3) . . ?
C006 C00D H00D 111.1 . . ?
C003 C00D H00D 111.1 . . ?
C006 C00D H00E 111.1 . . ?
C003 C00D H00E 111.1 . . ?
H00D C00D H00E 109.0 . . ?
C003 C00E C009 119.7(4) . . ?
C003 C00E C004 131.3(4) . . ?
C009 C00E C004 108.9(4) . . ?
C00I C00F C00A 119.1(5) . . ?
C00I C00F H00F 120.4 . . ?
C00A C00F H00F 120.4 . . ?
C00P C00G C004 118.8(5) . . ?
C00P C00G H00G 120.6 . . ?
C004 C00G H00G 120.6 . . ?
C00Q C00H C004 119.0(4) . . ?
C00Q C00H C00N 130.8(5) . . ?
C004 C00H C00N 110.2(4) . . ?
C00O C00I C00F 121.6(5) . . ?
C00O C00I H00I 119.2 . . ?
C00F C00I H00I 119.2 . . ?
C00L C00J C006 118.5(4) . . ?
C00L C00J H00J 120.8 . . ?
C006 C00J H00J 120.8 . . ?
C00C C00K C00L 120.3(4) . . ?
C00C C00K H00K 119.9 . . ?
C00L C00K H00K 119.9 . . ?
C00K C00L C00J 121.0(4) . . ?
C00K C00L H00L 119.5 . . ?
C00J C00L H00L 119.5 . . ?
C00O C00M C008 119.4(5) . . ?
C00O C00M H00M 120.3 . . ?
C008 C00M H00M 120.3 . . ?
C00H C00N C009 103.9(4) . . ?
C00H C00N H00H 111.0 . . ?
C009 C00N H00H 111.0 . . ?
C00H C00N H00N 111.0 . . ?
C009 C00N H00N 111.0 . . ?
H00H C00N H00N 109.0 . . ?
C00I C00O C00M 119.9(4) . . ?
C00I C00O H00O 120.0 . . ?
C00M C00O H00O 120.0 . . ?
C00R C00P C00G 121.0(5) . . ?
C00R C00P H00P 119.5 . . ?
C00G C00P H00P 119.5 . . ?
C00R C00Q C00H 119.5(5) . . ?
C00R C00Q H00Q 120.2 . . ?
C00H C00Q H00Q 120.2 . . ?
C00P C00R C00Q 120.8(4) . . ?
C00P C00R H00R 119.6 . . ?
C00Q C00R H00R 119.6 . . ?
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
C001 C002 1.385(5) . ?
C001 C003 1.394(5) . ?
C001 C005 1.496(5) . ?
C002 C007 1.408(6) . ?
C002 C00B 1.503(5) . ?
C003 C00E 1.391(5) . ?
C003 C00D 1.508(5) . ?
C004 C00G 1.381(6) . ?
C004 C00H 1.399(6) . ?
C004 C00E 1.473(5) . ?
C005 C00C 1.368(6) . ?
C005 C006 1.389(6) . ?
C006 C00J 1.396(6) . ?
C006 C00D 1.507(5) . ?
C007 C009 1.385(6) . ?
C007 C00A 1.479(5) . ?
C008 C00M 1.388(6) . ?
C008 C00A 1.392(6) . ?
C008 C00B 1.517(5) . ?
C009 C00E 1.404(6) . ?
C009 C00N 1.525(6) . ?
C00A C00F 1.378(6) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00C C00K 1.382(6) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00F C00I 1.370(7) . ?
C00F H00F 0.9300 . ?
C00G C00P 1.381(6) . ?
C00G H00G 0.9300 . ?
C00H C00Q 1.395(6) . ?
C00H C00N 1.486(6) . ?
C00I C00O 1.370(7) . ?
C00I H00I 0.9300 . ?
C00J C00L 1.384(7) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.381(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C00O 1.374(7) . ?
C00M H00M 0.9300 . ?
C00N H00H 0.9700 . ?
C00N H00N 0.9700 . ?
C00O H00O 0.9300 . ?
C00P C00R 1.365(7) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.379(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
