#------------------------------------------------------------------------------
#$Date: 2020-04-23 21:16:15 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517600.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_4517600
loop_
_publ_author_name
'Wu, Hongwei'
'Gu, Long'
'Baryshnikov, Glib V.'
'Wang, Hou'
'Minaev, Boris F.'
'Agren, Hans'
'Zhao, Yanli'
_publ_section_title
;
 Molecular Phosphorescence in Polymer Matrix with Reversible Sensitivity.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c04859
_journal_year                    2020
_chemical_formula_sum            'C16 H14 O4'
_chemical_formula_weight         270.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1183(2)
_cell_length_b                   5.9626(2)
_cell_length_c                   29.6753(9)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.5576
_cell_measurement_theta_min      2.7455
_cell_volume                     1259.53(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            12283
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0467
_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)+(0.0603P)²+0.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                1761
_reflns_number_total             2279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c04859_si_003.cif
_cod_data_source_block           zhao296m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4517600
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.43786(13) 0.51714(13) 0.66205(3) 0.0198(2) Uani d . . . 1 . .
O O2 0.55687(14) 0.19824(15) 0.69077(3) 0.0254(2) Uani d . . . 1 . .
C C6 0.49920(14) 0.04605(16) 0.52339(3) 0.01135(19) Uani d . . . 1 . .
C C8 0.41975(15) 0.34332(17) 0.57634(3) 0.0135(2) Uani d . . . 1 . .
H H8 0.367271 0.487239 0.581834 0.016 Uiso calc U . R 1 . .
C C7 0.42241(14) 0.25720(17) 0.53285(3) 0.0129(2) Uani d . . . 1 . .
H H7 0.370925 0.343561 0.508953 0.015 Uiso calc U . R 1 . .
C C5 0.57347(15) -0.07678(17) 0.55965(3) 0.0140(2) Uani d . . . 1 . .
H H5 0.627037 -0.220193 0.554232 0.017 Uiso calc U . R 1 . .
C C3 0.49393(14) 0.21902(17) 0.61198(3) 0.0130(2) Uani d . . . 1 . .
C C4 0.57004(15) 0.00756(17) 0.60332(3) 0.0147(2) Uani d . . . 1 . .
H H4 0.619743 -0.07913 0.627395 0.018 Uiso calc U . R 1 . .
C C2 0.49962(16) 0.30536(18) 0.65900(3) 0.0154(2) Uani d . . . 1 . .
C C1 0.44976(18) 0.6156(2) 0.70670(4) 0.0229(3) Uani d . . . 1 . .
H H1A 0.368185 0.532508 0.727408 0.034 Uiso calc U . R 1 . .
H H1B 0.409298 0.772577 0.705403 0.034 Uiso calc U . R 1 . .
H H1C 0.57982 0.608213 0.717423 0.034 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 C1 . . 115.06(8) ?
C7 C6 C5 . . 117.50(9) ?
C7 C6 C6 . 5_656 121.33(11) ?
C5 C6 C6 . 5_656 121.17(11) ?
C7 C8 C3 . . 120.18(9) ?
C7 C8 H8 . . 119.9 ?
C3 C8 H8 . . 119.9 ?
C8 C7 C6 . . 121.58(9) ?
C8 C7 H7 . . 119.2 ?
C6 C7 H7 . . 119.2 ?
C4 C5 C6 . . 121.25(9) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C8 C3 C4 . . 119.15(9) ?
C8 C3 C2 . . 122.50(9) ?
C4 C3 C2 . . 118.32(9) ?
C5 C4 C3 . . 120.33(9) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
O2 C2 O1 . . 123.75(10) ?
O2 C2 C3 . . 123.88(10) ?
O1 C2 C3 . . 112.36(9) ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.3401(13) ?
O1 C1 . 1.4518(13) ?
O2 C2 . 1.2094(13) ?
C6 C7 . 1.4010(14) ?
C6 C5 . 1.4050(13) ?
C6 C6 5_656 1.4929(19) ?
C8 C7 . 1.3891(13) ?
C8 C3 . 1.3952(14) ?
C8 H8 . 0.95 ?
C7 H7 . 0.95 ?
C5 C4 . 1.3903(14) ?
C5 H5 . 0.95 ?
C3 C4 . 1.3962(14) ?
C3 C2 . 1.4879(14) ?
C4 H4 . 0.95 ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
