Singlet oxygen stimulus for switchable functional organic cages
Mongin, Cédric; Ardoy, Alejandro Mendez; Méreau, Raphaël; Bassani, Dario M.; Bibal, Brigitte; Chemical Science 11 (2020) 1478–1484; doi:10.1039/C9SC05354A

data_1557052
_publ_section_title
;
 Singlet oxygen stimulus for switchable functional organic cages
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1478
_journal_page_last               1484
_journal_paper_doi               10.1039/C9SC05354A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C22 H28 N'
_chemical_formula_sum            'C22 H28 N'
_chemical_formula_weight         306.45
_chemical_name_common            12CM007
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-31 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                83.465(9)
_cell_angle_beta                 84.681(10)
_cell_angle_gamma                82.512(8)
_cell_formula_units_Z            2
_cell_length_a                   5.899(2)
_cell_length_b                   7.547(3)
_cell_length_c                   20.535(8)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.00
_cell_volume                     897.7(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 2012.2 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT v7.68A (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10626
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin triangle-shaped layer'
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.1920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2051
_reflns_number_total             3361
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9sc05354a2.cif
_cod_data_source_block           12cm007
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557052--1557053.cif.

 Adding full bibliography for 1557052--1557053.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1557052