Design, synthesis, photophysical properties and pH-sensing application of pyrimidine-phthalimide derivatives
Yan, Han; Meng, Xinlei; Li, Baoyan; Ge, Shusheng; Lu, Yun; J. Mater. Chem. C 5 (2017) 10589–; doi:10.1039/C7TC03472E

data_7236916
_publ_section_title
;
 Design, synthesis, photophysical properties and pH-sensing application of
 pyrimidine-phthalimide derivatives
;
_journal_issue                   40
_journal_name_full               'J. Mater. Chem. C'
_journal_page_first              10589
_journal_paper_doi               10.1039/C7TC03472E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C32 H29 N5 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C40 H45 N5 O4'
_chemical_formula_weight         659.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.639(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7201(16)
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_cell_length_c                   26.601(2)
_cell_measurement_reflns_used    2939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.82
_cell_volume                     3460.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19826
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.313
_diffrn_reflns_theta_min         2.820
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1269
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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^)+(0.0538P)^2^+2.0372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3613
_reflns_number_total             6260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03472e2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        3460.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236916
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              24841
_shelx_hkl_checksum              35703