#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:15 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242898.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_7242898
loop_
_publ_author_name
'Yano, Kanae'
'Nishimura, Ryo'
'Hattori, Yohei'
'Morimoto, Masakazu'
'Sugiyama, Haruki'
'Kamitanaka, Takashi'
'Yokojima, Satoshi'
'Nakamura, Shinichio'
'Uchida, Kingo'
_publ_section_title
;
 Photoinduced topographical surface changes and photoresponse of the
 crystals of 7-methoxycoumarin
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5780
_journal_page_last               5787
_journal_paper_doi               10.1039/D1CE00444A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C20 H16 O6'
_chemical_formula_weight         352.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6312(7)
_cell_length_b                   12.0469(6)
_cell_length_c                   18.6651(10)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    143.(2)
_cell_measurement_theta_max      30.2829
_cell_measurement_theta_min      2.4387
_cell_volume                     3289.9(3)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            178897
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0511
_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)+(0.0767P)²+0.8903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                2693
_reflns_number_total             2922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00444a9.cif
_cod_data_source_block           uch106_coumarin_benzene_143K
_cod_depositor_comments
'Adding full bibliography for 7242895--7242898.cif.'
_cod_database_code               7242898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
C C1 0.78884(10) 0.13081(13) 0.53733(8) 0.0232(4) Uani d . . . 1 . .
C C2 0.82394(11) 0.24658(12) 0.54102(8) 0.0224(3) Uani d . . . 1 . .
H H2 0.8131 0.2778 0.5899 0.027 Uiso calc U . R 1 . .
C C3 0.92300(10) 0.27257(12) 0.51661(8) 0.0216(3) Uani d . . . 1 . .
H H3 0.9653 0.2876 0.5576 0.026 Uiso calc U . R 1 . .
C C4 0.95868(10) 0.18576(12) 0.46609(8) 0.0212(3) Uani d . . . 1 . .
C C5 1.03988(10) 0.19845(13) 0.42771(8) 0.0237(3) Uani d . . . 1 . .
H H5 1.0733 0.2656 0.4327 0.028 Uiso calc U . R 1 . .
C C6 1.07348(11) 0.11656(14) 0.38259(9) 0.0270(4) Uani d . . . 1 . .
H H6 1.1291 0.1276 0.3573 0.032 Uiso calc U . R 1 . .
C C7 1.02468(11) 0.01803(13) 0.37485(9) 0.0274(4) Uani d . . . 1 . .
C C8 0.94362(11) 0.00285(13) 0.41187(8) 0.0260(4) Uani d . . . 1 . .
H H8 0.9097 -0.0639 0.4064 0.031 Uiso calc U . R 1 . .
C C9 0.91269(10) 0.08558(12) 0.45667(8) 0.0218(3) Uani d . . . 1 . .
C C10 1.12397(13) -0.05144(17) 0.28354(11) 0.0408(5) Uani d . . . 1 . .
H H10A 1.1112 0.0159 0.2559 0.061 Uiso calc U . R 1 . .
H H10B 1.1285 -0.115 0.251 0.061 Uiso calc U . R 1 . .
H H10C 1.1818 -0.0425 0.3094 0.061 Uiso calc U . R 1 . .
C C11 0.92410(11) 0.41771(12) 0.41200(8) 0.0230(3) Uani d . . . 1 . .
C C12 0.88410(10) 0.38157(12) 0.48157(8) 0.0224(3) Uani d . . . 1 . .
H H12 0.8872 0.4439 0.5169 0.027 Uiso calc U . R 1 . .
C C13 0.78722(10) 0.32976(12) 0.48252(8) 0.0215(3) Uani d . . . 1 . .
H H13 0.7394 0.3815 0.5012 0.026 Uiso calc U . R 1 . .
C C14 0.76294(10) 0.27977(12) 0.41128(8) 0.0199(3) Uani d . . . 1 . .
C C15 0.68673(10) 0.21214(13) 0.40155(8) 0.0228(3) Uani d . . . 1 . .
H H15 0.6481 0.1979 0.4414 0.027 Uiso calc U . R 1 . .
C C16 0.66503(10) 0.16477(13) 0.33596(8) 0.0241(3) Uani d . . . 1 . .
H H16 0.6124 0.1192 0.3311 0.029 Uiso calc U . R 1 . .
C C17 0.72148(10) 0.18496(12) 0.27748(8) 0.0226(3) Uani d . . . 1 . .
C C18 0.79709(11) 0.25387(13) 0.28474(8) 0.0235(4) Uani d . . . 1 . .
H H18 0.8353 0.2689 0.2448 0.028 Uiso calc U . R 1 . .
C C19 0.81591(10) 0.30016(12) 0.35079(8) 0.0208(3) Uani d . . . 1 . .
C C20 0.63097(12) 0.07142(15) 0.20004(9) 0.0352(4) Uani d . . . 1 . .
H H20A 0.6324 0.0112 0.2353 0.053 Uiso calc U . R 1 . .
H H20B 0.6329 0.04 0.1516 0.053 Uiso calc U . R 1 . .
H H20C 0.5746 0.1145 0.206 0.053 Uiso calc U . R 1 . .
O O1 0.83204(7) 0.05817(9) 0.49336(6) 0.0258(3) Uani d . . . 1 . .
O O2 0.72255(8) 0.09797(10) 0.56890(6) 0.0319(3) Uani d . . . 1 . .
O O3 1.05155(9) -0.07002(10) 0.33372(8) 0.0396(3) Uani d . . . 1 . .
O O4 0.89107(7) 0.37178(9) 0.35068(6) 0.0258(3) Uani d . . . 1 . .
O O5 0.98443(8) 0.48449(10) 0.40594(6) 0.0327(3) Uani d . . . 1 . .
O O6 0.70810(8) 0.14222(10) 0.21050(6) 0.0294(3) Uani d . . . 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
O2 C1 O1 . . 117.42(14) ?
O2 C1 C2 . . 124.36(15) ?
O1 C1 C2 . . 118.17(13) ?
C1 C2 C3 . . 119.87(13) ?
C1 C2 C13 . . 116.49(12) ?
C3 C2 C13 . . 89.24(11) ?
C4 C3 C2 . . 111.63(12) ?
C4 C3 C12 . . 116.48(12) ?
C2 C3 C12 . . 87.28(11) ?
C9 C4 C5 . . 116.19(14) ?
C9 C4 C3 . . 120.98(13) ?
C5 C4 C3 . . 122.81(13) ?
C6 C5 C4 . . 122.38(14) ?
C5 C6 C7 . . 119.16(15) ?
O3 C7 C8 . . 115.09(14) ?
O3 C7 C6 . . 124.89(15) ?
C8 C7 C6 . . 120.00(15) ?
C9 C8 C7 . . 119.26(15) ?
C8 C9 C4 . . 123.01(14) ?
C8 C9 O1 . . 113.71(13) ?
C4 C9 O1 . . 123.25(14) ?
O5 C11 O4 . . 117.06(14) ?
O5 C11 C12 . . 124.56(14) ?
O4 C11 C12 . . 118.37(13) ?
C11 C12 C13 . . 119.17(13) ?
C11 C12 C3 . . 117.66(13) ?
C13 C12 C3 . . 89.43(11) ?
C14 C13 C12 . . 111.58(12) ?
C14 C13 C2 . . 116.03(12) ?
C12 C13 C2 . . 87.26(11) ?
C19 C14 C15 . . 116.32(13) ?
C19 C14 C13 . . 121.05(13) ?
C15 C14 C13 . . 122.62(13) ?
C16 C15 C14 . . 122.60(14) ?
C15 C16 C17 . . 119.01(14) ?
O6 C17 C18 . . 115.36(13) ?
O6 C17 C16 . . 124.58(14) ?
C18 C17 C16 . . 120.06(14) ?
C19 C18 C17 . . 119.14(14) ?
C18 C19 C14 . . 122.83(14) ?
C18 C19 O4 . . 113.88(13) ?
C14 C19 O4 . . 123.26(13) ?
C1 O1 C9 . . 122.36(12) ?
C7 O3 C10 . . 117.32(14) ?
C11 O4 C19 . . 121.96(12) ?
C17 O6 C20 . . 117.60(12) ?
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
C1 O2 . 1.2019(19) ?
C1 O1 . 1.3561(19) ?
C1 C2 . 1.488(2) ?
C2 C3 . 1.551(2) ?
C2 C13 . 1.576(2) ?
C3 C4 . 1.502(2) ?
C3 C12 . 1.573(2) ?
C4 C9 . 1.393(2) ?
C4 C5 . 1.396(2) ?
C5 C6 . 1.387(2) ?
C6 C7 . 1.393(2) ?
C7 O3 . 1.367(2) ?
C7 C8 . 1.385(2) ?
C8 C9 . 1.377(2) ?
C9 O1 . 1.4036(19) ?
C10 O3 . 1.432(2) ?
C11 O5 . 1.1997(19) ?
C11 O4 . 1.3601(19) ?
C11 C12 . 1.489(2) ?
C12 C13 . 1.549(2) ?
C13 C14 . 1.502(2) ?
C14 C19 . 1.391(2) ?
C14 C15 . 1.393(2) ?
C15 C16 . 1.388(2) ?
C16 C17 . 1.390(2) ?
C17 O6 . 1.3663(18) ?
C17 C18 . 1.390(2) ?
C18 C19 . 1.381(2) ?
C19 O4 . 1.3978(18) ?
C20 O6 . 1.428(2) ?
