#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:15 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242897.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_7242897
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            'C10 H8 O3'
_chemical_formula_weight         176.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                108.1891(15)
_cell_angle_beta                 95.2297(15)
_cell_angle_gamma                95.2045(15)
_cell_formula_units_Z            4
_cell_length_a                   6.8137(3)
_cell_length_b                   10.6684(5)
_cell_length_c                   12.4313(6)
_cell_measurement_reflns_used    264
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      25.0760
_cell_measurement_theta_min      3.2726
_cell_volume                     848.11(7)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44444
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.99
_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    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0627
_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)+(0.0719P)²+0.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                2094
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00444a9.cif
_cod_data_source_block           uch117_7MeO_rt
_cod_depositor_comments
'Adding full bibliography for 7242895--7242898.cif.'
_cod_database_code               7242897
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.1406(4) 0.2207(3) 1.0334(2) 0.0750(7) Uani d . . . 1 . .
C C2 0.3241(4) 0.1704(3) 1.0519(2) 0.0771(7) Uani d . . . 1 . .
H H2 0.3333 0.117 1.0982 0.092 Uiso calc U . R 1 . .
C C3 0.4827(3) 0.1991(3) 1.00360(19) 0.0701(6) Uani d . . . 1 . .
H H3 0.5999 0.1645 1.0162 0.084 Uiso calc U . R 1 . .
C C4 0.4744(3) 0.2819(2) 0.93321(16) 0.0546(5) Uani d . . . 1 . .
C C5 0.6331(3) 0.3183(2) 0.88028(19) 0.0656(6) Uani d . . . 1 . .
H H5 0.7542 0.2867 0.8897 0.079 Uiso calc U . R 1 . .
C C6 0.6125(3) 0.3990(2) 0.8153(2) 0.0666(6) Uani d . . . 1 . .
H H6 0.7191 0.4221 0.7806 0.08 Uiso calc U . R 1 . .
C C7 0.4325(3) 0.4473(2) 0.80039(18) 0.0598(5) Uani d . . . 1 . .
C C8 0.2740(3) 0.4140(2) 0.85129(17) 0.0574(5) Uani d . . . 1 . .
H H8 0.1533 0.446 0.8418 0.069 Uiso calc U . R 1 . .
C C9 0.2982(3) 0.3323(2) 0.91664(16) 0.0521(5) Uani d . . . 1 . .
C C10 0.2532(4) 0.5848(3) 0.7182(3) 0.0938(9) Uani d . . . 1 . .
H H10A 0.1468 0.5159 0.6783 0.141 Uiso calc U . R 1 . .
H H10B 0.2753 0.6437 0.6746 0.141 Uiso calc U . R 1 . .
H H10C 0.2187 0.6339 0.7914 0.141 Uiso calc U . R 1 . .
C C11 0.3616(3) -0.0146(2) 0.71184(18) 0.0612(6) Uani d . . . 1 . .
C C12 0.1783(3) -0.0326(2) 0.75582(18) 0.0614(6) Uani d . . . 1 . .
H H12 0.1689 -0.0834 0.8042 0.074 Uiso calc U . R 1 . .
C C13 0.0201(3) 0.0220(2) 0.72882(17) 0.0570(5) Uani d . . . 1 . .
H H13 -0.0979 0.0077 0.7579 0.068 Uiso calc U . R 1 . .
C C14 0.0298(3) 0.10189(18) 0.65599(15) 0.0466(5) Uani d . . . 1 . .
C C15 -0.1278(3) 0.1628(2) 0.62273(18) 0.0574(5) Uani d . . . 1 . .
H H15 -0.2499 0.1518 0.6487 0.069 Uiso calc U . R 1 . .
C C16 -0.1051(3) 0.2380(2) 0.55302(19) 0.0617(6) Uani d . . . 1 . .
H H16 -0.2109 0.2786 0.5325 0.074 Uiso calc U . R 1 . .
C C17 0.0767(3) 0.25418(19) 0.51235(17) 0.0555(5) Uani d . . . 1 . .
C C18 0.2338(3) 0.19491(19) 0.54205(16) 0.0515(5) Uani d . . . 1 . .
H H18 0.3547 0.2047 0.5145 0.062 Uiso calc U . R 1 . .
C C19 0.2081(3) 0.12032(18) 0.61390(15) 0.0444(4) Uani d . . . 1 . .
C C20 0.2595(4) 0.3500(3) 0.3961(3) 0.0979(9) Uani d . . . 1 . .
H H20A 0.3655 0.3913 0.4569 0.147 Uiso calc U . R 1 . .
H H20B 0.2421 0.4062 0.3498 0.147 Uiso calc U . R 1 . .
H H20C 0.2915 0.2657 0.3501 0.147 Uiso calc U . R 1 . .
O O1 -0.0113(3) 0.2001(2) 1.07177(19) 0.1114(8) Uani d . . . 1 . .
O O2 0.1352(2) 0.30149(16) 0.96611(13) 0.0658(4) Uani d . . . 1 . .
O O3 0.4294(3) 0.52677(16) 0.73335(16) 0.0834(5) Uani d . . . 1 . .
O O4 0.5130(3) -0.0600(2) 0.73005(16) 0.0905(6) Uani d . . . 1 . .
O O5 0.36962(18) 0.06296(14) 0.64172(11) 0.0559(4) Uani d . . . 1 . .
O O6 0.0807(3) 0.33051(16) 0.44295(15) 0.0779(5) 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
O1 C1 O2 . . 116.1(2) ?
O1 C1 C2 . . 126.4(3) ?
O2 C1 C2 . . 117.4(2) ?
C3 C2 C1 . . 121.0(2) ?
C2 C3 C4 . . 120.9(2) ?
C9 C4 C5 . . 117.0(2) ?
C9 C4 C3 . . 118.12(19) ?
C5 C4 C3 . . 124.9(2) ?
C6 C5 C4 . . 120.9(2) ?
C5 C6 C7 . . 120.3(2) ?
O3 C7 C8 . . 124.6(2) ?
O3 C7 C6 . . 115.0(2) ?
C8 C7 C6 . . 120.3(2) ?
C7 C8 C9 . . 118.38(19) ?
C8 C9 O2 . . 116.40(18) ?
C8 C9 C4 . . 123.06(19) ?
O2 C9 C4 . . 120.53(19) ?
O4 C11 O5 . . 115.8(2) ?
O4 C11 C12 . . 126.9(2) ?
O5 C11 C12 . . 117.33(19) ?
C13 C12 C11 . . 121.4(2) ?
C12 C13 C14 . . 120.82(18) ?
C19 C14 C15 . . 117.16(18) ?
C19 C14 C13 . . 117.89(18) ?
C15 C14 C13 . . 124.95(18) ?
C16 C15 C14 . . 121.04(18) ?
C15 C16 C17 . . 120.10(19) ?
O6 C17 C18 . . 124.82(19) ?
O6 C17 C16 . . 114.65(19) ?
C18 C17 C16 . . 120.53(19) ?
C17 C18 C19 . . 118.39(18) ?
O5 C19 C18 . . 116.44(16) ?
O5 C19 C14 . . 120.78(17) ?
C18 C19 C14 . . 122.78(17) ?
C1 O2 C9 . . 121.94(17) ?
C7 O3 C10 . . 118.4(2) ?
C19 O5 C11 . . 121.79(15) ?
C17 O6 C20 . . 118.23(19) ?
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 O1 . 1.209(3) ?
C1 O2 . 1.376(3) ?
C1 C2 . 1.432(3) ?
C2 C3 . 1.340(3) ?
C3 C4 . 1.425(3) ?
C4 C9 . 1.384(3) ?
C4 C5 . 1.402(3) ?
C5 C6 . 1.361(3) ?
C6 C7 . 1.392(3) ?
C7 O3 . 1.362(3) ?
C7 C8 . 1.374(3) ?
C8 C9 . 1.375(3) ?
C9 O2 . 1.380(2) ?
C10 O3 . 1.423(3) ?
C11 O4 . 1.211(3) ?
C11 O5 . 1.378(2) ?
C11 C12 . 1.430(3) ?
C12 C13 . 1.336(3) ?
C13 C14 . 1.426(3) ?
C14 C19 . 1.387(2) ?
C14 C15 . 1.400(3) ?
C15 C16 . 1.362(3) ?
C16 C17 . 1.397(3) ?
C17 O6 . 1.359(2) ?
C17 C18 . 1.370(3) ?
C18 C19 . 1.381(3) ?
C19 O5 . 1.375(2) ?
C20 O6 . 1.423(3) ?
