Photoinduced topographical surface changes and photoresponse of the crystals of 7-methoxycoumarin
Yano, Kanae; Nishimura, Ryo; Hattori, Yohei; Morimoto, Masakazu; Sugiyama, Haruki; Kamitanaka, Takashi; Yokojima, Satoshi; Nakamura, Shinichio; Uchida, Kingo; CrystEngComm 23 (2021) 5780–5787; doi:10.1039/D1CE00444A

data_7242896
_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/[\s^2^(Fo^2^)+(0.0817P)^2^+0.2942P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_checksum              22906
_shelx_hkl_checksum              20449