Robust and color-tunable afterglows from guanidine derivatives
Zhao, Zihao; Li, Yuxuan; Chen, Xiaohong; Zhang, Yongming; Yuan, Wang Zhang; Chemical Communications  (2021) –; doi:10.1039/D1CC06616A

data_7129352
_publ_section_title
;
 Robust and color-tunable afterglows from guanidine derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06616A
_journal_year                    2021
_chemical_formula_moiety         'C3 H7 N3 O2'
_chemical_formula_sum            'C3 H7 N3 O2'
_chemical_formula_weight         117.12
_space_group_crystal_system      monoclinic
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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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   6.0035(3)
_cell_length_c                   17.1666(8)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      68.09
_cell_measurement_theta_min      5.17
_cell_volume                     507.69(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       7
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.082
_diffrn_reflns_theta_min         5.167
_exptl_absorpt_coefficient_mu    1.104
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7530
_exptl_transmission_factor_min   0.6969
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         921
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_refine_ls_R_factor_all          0.0517
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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^)+(0.0742P)^2^+0.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                855
_reflns_number_total             921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06616a2.cif
_cod_data_source_block           a_a_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129352
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              48632