Photoswitchable Fluorescent Crystals Obtained by the Photoreversible Coassembly of a Nucleobase and an Azobenzene Intercalator.
Zhou, Li; Retailleau, Pascal; Morel, Mathieu; Rudiuk, Sergii; Baigl, Damien; Journal of the American Chemical Society 141 (2019) 9321–9329; doi:10.1021/jacs.9b02836

data_4128737
_publ_section_title
;
 Photoswitchable Fluorescent Crystals Obtained by the Photoreversible
 Coassembly of a Nucleobase and an Azobenzene Intercalator.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9321
_journal_page_last               9329
_journal_paper_doi               10.1021/jacs.9b02836
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H26 N8 O2, 2(C10 H13 N5 O8 P), 6(H2 O)'
_chemical_formula_sum            'C38 H64 N18 O24 P2'
_chemical_formula_weight         1219.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.794(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.778(4)
_cell_length_b                   7.2406(17)
_cell_length_c                   17.576(6)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      4.3
_cell_volume                     2613.1(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Rapid2 curved IP'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'Confocal CMF Osmic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.2814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4330
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        43.000
_diffrn_reflns_theta_max         43.000
_diffrn_reflns_theta_min         2.544
_diffrn_source                   'Rigaku Rotating Anode mm007HF'
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FS_PROCESS (Higashi, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0891
_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^)+(0.1262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2650
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.827
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                797
_reflns_number_total             1767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02836_si_008.cif
_cod_data_source_block           AzoDiGua_GMP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2613.2(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4128737
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              72265
_shelx_hkl_checksum              89230