Pteridine derivatives: novel low-molecular-weight organogelators and their piezofluorochromism
Xu, Shenzheng; Jia, Xiaoyu; Lu, Jiaxin; Zheng, Lianyou; Lv, Kuo; Shu, Yuanhong; Sun, Jingbo; New Journal of Chemistry 44 (2020) 3382–3391; doi:10.1039/C9NJ05922A

data_7059242
_publ_section_title
;
 Pteridine derivatives: novel low-molecular-weight organogelators and
 their piezofluorochromism
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3382
_journal_page_last               3391
_journal_paper_doi               10.1039/C9NJ05922A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C19 H17 N5'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc242l72
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   12.9546(13)
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_cell_measurement_theta_max      27.45
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_cell_volume                     1544.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.970
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.6612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2175
_reflns_number_total             2642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05922a2.cif
_cod_data_source_block           PYP
_cod_depositor_comments
;Adding full bibliography for 7059242--7059243.cif.

 Adding full bibliography for 7059242--7059243.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059242
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              66767