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_7242895
_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
;
2021-02-05 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                80.8654(17)
_cell_angle_beta                 89.4342(17)
_cell_angle_gamma                81.6705(16)
_cell_formula_units_Z            8
_cell_length_a                   6.8212(3)
_cell_length_b                   13.3401(5)
_cell_length_c                   18.5886(7)
_cell_measurement_reflns_used    505
_cell_measurement_temperature    143.(2)
_cell_measurement_theta_max      29.1472
_cell_measurement_theta_min      1.8073
_cell_volume                     1652.26(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37034
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0574
_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/[\s^2^(Fo^2^)+(0.0739P)^2^+0.2487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                4795
_reflns_number_total             5849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00444a9.cif
_cod_data_source_block           uch111_7MeO_143K
_cod_depositor_comments
'Adding full bibliography for 7242895--7242898.cif.'
_cod_database_code               7242895
_shelx_res_checksum              53442
_shelx_hkl_checksum              33128