A photoluminescent organosuperelastic crystal of 7-amino-4-methylcoumarin
Sasaki, Toshiyuki; Ranjan, Subham; Takamizawa, Satoshi; CrystEngComm 23 (2021) 5801–5804; doi:10.1039/D1CE00359C

data_7242594
_publ_section_title
;
 A photoluminescent organosuperelastic crystal of 7-amino-4-methylcoumarin
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5801
_journal_page_last               5804
_journal_paper_doi               10.1039/D1CE00359C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C10 H9 N O2'
_chemical_formula_weight         175.18
_chemical_name_systematic        7-Amino-4-methylcoumarin
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.817(6)
_cell_angle_beta                 84.968(8)
_cell_angle_gamma                70.026(8)
_cell_formula_units_Z            2
_cell_length_a                   6.9349(19)
_cell_length_b                   7.1467(15)
_cell_length_c                   9.558(2)
_cell_measurement_reflns_used    620
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.245
_cell_measurement_theta_min      2.2435
_cell_volume                     422.89(17)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5217
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       platelet
_exptl_crystal_F_000             184
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.653
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1819
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4492
_refine_ls_wR_factor_ref         0.4751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                862
_reflns_number_total             1468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00359c5.cif
_cod_data_source_block           Mother
_cod_depositor_comments
'Adding full bibliography for 7242594--7242595.cif.'
_cod_original_cell_volume        422.89(18)
_cod_database_code               7242594
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              12802
_shelx_hkl_checksum              82200