#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:15 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242896.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_7242896
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
_chemical_name_systematic        7-methoxycoumarin
_chemical_properties_physical    Photo-sensitive
_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
;
2021-04-02 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.962(4)
_cell_angle_beta                 95.521(4)
_cell_angle_gamma                95.436(4)
_cell_formula_units_Z            4
_cell_length_a                   6.8504(8)
_cell_length_b                   10.7265(13)
_cell_length_c                   12.3293(15)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      22.3220
_cell_measurement_theta_min      3.2724
_cell_volume                     850.38(18)
_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      298.(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  0.0844
_diffrn_reflns_av_unetI/netI     0.0798
_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            43778
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_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         0.376
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0708
_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)+(0.0817P)²+0.2942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                1797
_reflns_number_total             3003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00444a9.cif
_cod_data_source_block           uch121_7MeO_rt_400nm_010min
_cod_depositor_comments
'Adding full bibliography for 7242895--7242898.cif.'
_cod_database_code               7242896
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 0.1354(6) 0.2215(4) 1.0327(3) 0.0924(11) Uani d . . . 1 . .
C C2 0.3190(6) 0.1713(4) 1.0523(3) 0.0950(11) Uani d . . . 1 . .
H H2 0.3278 0.1182 1.0993 0.114 Uiso calc U . R 1 . .
C C3 0.4772(5) 0.1999(4) 1.0039(3) 0.0861(10) Uani d . . . 1 . .
H H3 0.5939 0.166 1.0172 0.103 Uiso calc U . R 1 . .
C C4 0.4686(4) 0.2813(3) 0.9324(2) 0.0673(8) Uani d . . . 1 . .
C C5 0.6269(4) 0.3171(3) 0.8800(3) 0.0758(9) Uani d . . . 1 . .
H H5 0.7464 0.2847 0.8897 0.091 Uiso calc U . R 1 . .
C C6 0.6093(5) 0.3987(3) 0.8150(3) 0.0759(9) Uani d . . . 1 . .
H H6 0.716 0.4213 0.7804 0.091 Uiso calc U . R 1 . .
C C7 0.4324(5) 0.4479(3) 0.8006(3) 0.0703(8) Uani d . . . 1 . .
C C8 0.2729(4) 0.4152(3) 0.8512(3) 0.0686(8) Uani d . . . 1 . .
H H8 0.1539 0.4482 0.8418 0.082 Uiso calc U . R 1 . .
C C9 0.2948(4) 0.3327(3) 0.9157(2) 0.0616(7) Uani d . . . 1 . .
C C10 0.2576(7) 0.5859(4) 0.7163(4) 0.1119(14) Uani d . . . 1 . .
H H10A 0.1498 0.5178 0.6776 0.168 Uiso calc U . R 1 . .
H H10B 0.2805 0.6425 0.6705 0.168 Uiso calc U . R 1 . .
H H10C 0.2253 0.6369 0.7896 0.168 Uiso calc U . R 1 . .
C C11 0.3653(5) -0.0145(3) 0.7111(3) 0.0758(9) Uani d . . . 1 . .
C C12 0.1812(5) -0.0329(3) 0.7565(3) 0.0747(9) Uani d . . . 1 . .
H H12 0.1726 -0.0834 0.8056 0.09 Uiso calc U . R 1 . .
C C13 0.0249(5) 0.0207(3) 0.7296(3) 0.0700(8) Uani d . . . 1 . .
H H13 -0.0923 0.0058 0.7587 0.084 Uiso calc U . R 1 . .
C C14 0.0337(4) 0.1006(3) 0.6569(2) 0.0579(7) Uani d . . . 1 . .
C C15 -0.1234(4) 0.1621(3) 0.6244(3) 0.0686(8) Uani d . . . 1 . .
H H15 -0.2439 0.1514 0.6515 0.082 Uiso calc U . R 1 . .
C C16 -0.1031(5) 0.2367(3) 0.5545(3) 0.0735(9) Uani d . . . 1 . .
H H16 -0.2093 0.2764 0.5339 0.088 Uiso calc U . R 1 . .
C C17 0.0764(5) 0.2543(3) 0.5129(3) 0.0667(8) Uani d . . . 1 . .
C C18 0.2336(4) 0.1943(3) 0.5424(2) 0.0615(7) Uani d . . . 1 . .
H H18 0.3533 0.2042 0.5143 0.074 Uiso calc U . R 1 . .
C C19 0.2099(4) 0.1201(3) 0.6139(2) 0.0548(7) Uani d . . . 1 . .
C C20 0.2567(6) 0.3512(4) 0.3962(4) 0.1144(14) Uani d . . . 1 . .
H H20A 0.3637 0.3892 0.4574 0.172 Uiso calc U . R 1 . .
H H20B 0.2399 0.4104 0.3523 0.172 Uiso calc U . R 1 . .
H H20C 0.2859 0.2684 0.347 0.172 Uiso calc U . R 1 . .
O O1 -0.0167(4) 0.2016(4) 1.0702(3) 0.1294(12) Uani d . . . 1 . .
O O2 0.1317(3) 0.3031(2) 0.96520(18) 0.0780(7) Uani d . . . 1 . .
O O3 0.4309(4) 0.5274(2) 0.7329(2) 0.0998(8) Uani d . . . 1 . .
O O4 0.5155(4) -0.0600(3) 0.7288(2) 0.1079(9) Uani d . . . 1 . .
O O5 0.3711(3) 0.0620(2) 0.64091(17) 0.0676(6) Uani d . . . 1 . .
O O6 0.0797(4) 0.3300(2) 0.4431(2) 0.0920(8) 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 . . 115.6(3) ?
O1 C1 C2 . . 127.1(4) ?
O2 C1 C2 . . 117.3(3) ?
C3 C2 C1 . . 121.0(4) ?
C2 C3 C4 . . 120.8(3) ?
C9 C4 C5 . . 117.1(3) ?
C9 C4 C3 . . 118.5(3) ?
C5 C4 C3 . . 124.4(3) ?
C6 C5 C4 . . 121.1(3) ?
C5 C6 C7 . . 119.9(3) ?
O3 C7 C8 . . 124.3(3) ?
O3 C7 C6 . . 114.9(3) ?
C8 C7 C6 . . 120.8(3) ?
C9 C8 C7 . . 118.0(3) ?
C8 C9 O2 . . 116.1(3) ?
C8 C9 C4 . . 123.1(3) ?
O2 C9 C4 . . 120.8(3) ?
O4 C11 O5 . . 116.2(3) ?
O4 C11 C12 . . 126.8(3) ?
O5 C11 C12 . . 117.1(3) ?
C13 C12 C11 . . 121.3(3) ?
C12 C13 C14 . . 120.9(3) ?
C19 C14 C15 . . 116.8(3) ?
C19 C14 C13 . . 118.3(3) ?
C15 C14 C13 . . 125.0(3) ?
C16 C15 C14 . . 121.3(3) ?
C15 C16 C17 . . 120.4(3) ?
O6 C17 C18 . . 124.8(3) ?
O6 C17 C16 . . 115.4(3) ?
C18 C17 C16 . . 119.8(3) ?
C19 C18 C17 . . 118.7(3) ?
C18 C19 O5 . . 116.6(2) ?
C18 C19 C14 . . 123.0(3) ?
O5 C19 C14 . . 120.4(2) ?
C9 O2 C1 . . 121.6(3) ?
C7 O3 C10 . . 118.8(3) ?
C11 O5 C19 . . 122.0(2) ?
C17 O6 C20 . . 118.7(3) ?
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 . 1.208(4) ?
C1 O2 . 1.382(4) ?
C1 C2 . 1.442(5) ?
C2 C3 . 1.342(5) ?
C3 C4 . 1.420(5) ?
C4 C9 . 1.382(4) ?
C4 C5 . 1.396(4) ?
C5 C6 . 1.362(5) ?
C6 C7 . 1.384(4) ?
C7 O3 . 1.366(4) ?
C7 C8 . 1.378(4) ?
C8 C9 . 1.370(4) ?
C9 O2 . 1.380(3) ?
C10 O3 . 1.420(4) ?
C11 O4 . 1.209(4) ?
C11 O5 . 1.365(4) ?
C11 C12 . 1.449(5) ?
C12 C13 . 1.324(4) ?
C13 C14 . 1.419(4) ?
C14 C19 . 1.387(4) ?
C14 C15 . 1.403(4) ?
C15 C16 . 1.353(4) ?
C16 C17 . 1.395(4) ?
C17 O6 . 1.354(4) ?
C17 C18 . 1.380(4) ?
C18 C19 . 1.368(4) ?
C19 O5 . 1.381(3) ?
C20 O6 . 1.421(4) ?
