#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:40:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557299.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_1557299
loop_
_publ_author_name
'Zhou, Qing'
'Yang, Tianjia'
'Zhong, Zihao'
'Kausar, Fahmeeda'
'Wang, Ziyi'
'Zhang, Yongming'
'Yuan, Wang Zhang'
_publ_section_title
;
 A clustering-triggered emission strategy for tunable multicolor
 persistent phosphorescence
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              2926
_journal_page_last               2933
_journal_paper_doi               10.1039/C9SC06518K
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 H12 O4'
_chemical_formula_sum            'C5 H12 O4'
_chemical_formula_weight         136.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0826(12)
_cell_length_b                   6.0826(12)
_cell_length_c                   8.792(2)
_cell_measurement_reflns_used    1577
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      8.87
_cell_volume                     325.29(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1675
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.944
_diffrn_reflns_theta_min         8.865
_exptl_absorpt_coefficient_mu    1.029
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7530
_exptl_transmission_factor_min   0.6324
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+0.0457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                290
_reflns_number_total             304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc06518k6.cif
_cod_data_source_block           a_a
_cod_depositor_comments
;Adding full bibliography for 1557298--1557301.cif.

 Adding full bibliography for 1557298--1557301.cif.
;
_cod_original_cell_volume        325.31(15)
_cod_database_code               1557299
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_file
;
TITL a_a.res in I-4
    a_a.res
    created by SHELXL-2016/6 at 09:50:07 on 30-Sep-2018
REM Old TITL a in I-4
REM SHELXT solution in I-4
REM R1 0.183,  Rweak 0.018,  Alpha 0.002,  Orientation as input
REM Flack x =  0.499 ( 0.287 ) from Parsons' quotients
REM Formula found by SHELXT:  C5 O4
CELL  1.54178   6.0826   6.0826   8.7925   90.000   90.000   90.000
ZERR    2.000   0.0012   0.0012   0.0021    0.000    0.000    0.000
LATT -2
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SFAC C H O
UNIT 10 24 8
ACTA
size 0.24 0.22 0.20
conf
twin
TEMP 25.100
L.S. 10
BOND $H
LIST 6
FMAP 2
PLAN 20
WGHT    0.058700    0.045700
BASF   0.09210
FVAR       2.94467
O1    3    0.253280    0.817805    0.480552    11.00000    0.02996    0.02853 =
         0.09565    0.00042    0.00381    0.00532
AFIX 148
H1    2    0.136920    0.773093    0.497586    11.00000   -1.50000
AFIX   0
C1    1    0.500000    0.500000    0.500000    10.25000    0.02516    0.02516 =
         0.03488    0.00000    0.00000    0.00000
C2    1    0.374078    0.658286    0.396596    11.00000    0.03294    0.03564 =
         0.04866    0.00603   -0.00265    0.00452
AFIX  23
H2A   2    0.477291    0.732792    0.330144    11.00000   -1.20000
H2B   2    0.273478    0.574971    0.333308    11.00000   -1.20000
AFIX   0
HKLF 4




REM  a_a.res in I-4
REM R1 =  0.0297 for     290 Fo > 4sig(Fo)  and  0.0354 for all     304 data
REM     24 parameters refined using      0 restraints

END

WGHT      0.0527      0.0490

REM Highest difference peak  0.115,  deepest hole -0.112,  1-sigma level  0.031
Q1    1   0.5000  1.0000  0.4604  10.50000  0.05    0.11
Q2    1   0.0000  1.0000  0.4317  10.50000  0.05    0.11
Q3    1   0.1403  0.5152  0.4365  11.00000  0.05    0.09
Q4    1   0.1403  0.6099  0.5778  11.00000  0.05    0.09
Q5    1   0.1794  0.7227  0.2296  11.00000  0.05    0.06
Q6    1   0.5000  1.0000  0.2500  10.25000  0.05    0.06
Q7    1   0.2711  0.3479  0.2559  11.00000  0.05    0.06
Q8    1   0.2967  0.7497  0.5576  11.00000  0.05    0.05
Q9    1   0.2485  0.9522  0.5766  11.00000  0.05    0.05
Q10   1   0.4031  0.8630  0.2407  11.00000  0.05    0.05
Q11   1   0.1430  0.8540  0.6066  11.00000  0.05    0.04
Q12   1   0.1752  0.8037  0.6463  11.00000  0.05    0.04
Q13   1   0.1524  0.8944  0.4195  11.00000  0.05    0.03
Q14   1   0.4141  0.5732  0.4509  11.00000  0.05    0.03
Q15   1   0.4310  0.6412  0.2518  11.00000  0.05    0.03
Q16   1   0.3038  0.5525  0.2000  11.00000  0.05    0.03
Q17   1   0.2819  0.7411  0.4234  11.00000  0.05    0.03
Q18   1   0.3770  0.5222  0.1719  11.00000  0.05    0.03
Q19   1   0.3227  0.7418  0.2526  11.00000  0.05    0.02
Q20   1   0.5243  0.8791  0.1920  11.00000  0.05    0.02
;
_shelx_res_checksum              21594
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
O1 O 0.2533(2) 0.81780(18) 0.4806(2) 0.0514(6) Uani 1 1 d . . .
H1 H 0.137(6) 0.773(3) 0.498(4) 0.077 Uiso 1 1 calc R U .
C1 C 0.500000 0.500000 0.500000 0.0284(8) Uani 1 4 d S T P
C2 C 0.3741(3) 0.6583(3) 0.3966(2) 0.0391(6) Uani 1 1 d . . .
H2A H 0.477291 0.732792 0.330144 0.047 Uiso 1 1 calc R U .
H2B H 0.273478 0.574971 0.333308 0.047 Uiso 1 1 calc R U .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0300(8) 0.0285(8) 0.0956(12) 0.0004(8) 0.0038(7) 0.0053(6)
C1 0.0252(10) 0.0252(10) 0.0349(16) 0.000 0.000 0.000
C2 0.0329(10) 0.0356(10) 0.0487(11) 0.0060(7) -0.0027(7) 0.0045(8)
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
C2 O1 H1 109.5 . .
C2 C1 C2 110.68(8) 3_566 2_665
C2 C1 C2 107.07(16) 3_566 4_656
C2 C1 C2 110.68(8) 2_665 4_656
C2 C1 C2 110.68(8) 3_566 .
C2 C1 C2 107.07(16) 2_665 .
C2 C1 C2 110.68(8) 4_656 .
O1 C2 C1 112.29(15) . .
O1 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
O1 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.423(2) .
O1 H1 0.77(4) .
C1 C2 1.5298(19) 3_566
C1 C2 1.5298(19) 2_665
C1 C2 1.5298(19) 4_656
C1 C2 1.5298(19) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C2 C1 C2 O1 -58.01(18) 3_566
C2 C1 C2 O1 -178.74(18) 2_665
C2 C1 C2 O1 60.54(18) 4_656
