N<sub>2</sub>H<sub>4</sub>Zn(HC<sub>3</sub>N<sub>3</sub>O<sub>3</sub>): exceptionally strong second harmonic generation and ultra-long phosphorescence.
Yang, Can; Kang, Yuwei; Wang, Xuefei; Gou, Jie; Xiong, Yi; Zhu, Zece; Chen, Ling; Wu, Qi; Chemical science 15 (2024) 15725–15730; doi:10.1039/d4sc04476b

data_1572422
_publ_section_title
;
 N<sub>2</sub>H<sub>4</sub>Zn(HC<sub>3</sub>N<sub>3</sub>O<sub>3</sub>):
 exceptionally strong second harmonic generation and ultra-long
 phosphorescence.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15725
_journal_page_last               15730
_journal_paper_doi               10.1039/d4sc04476b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C3 H5 N5 O3 Zn'
_chemical_formula_sum            'C3 H5 N5 O3 Zn'
_chemical_formula_weight         224.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2024-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.333(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4696(5)
_cell_length_b                   9.4104(4)
_cell_length_c                   7.9944(4)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      4.33
_cell_volume                     654.14(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4648
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         4.331
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.077(17)
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                1394
_reflns_number_total             1404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04476b2.cif
_cod_data_source_block           20230901001_0m
_cod_depositor_comments          'Adding full bibliography for 1572422.cif.'
_cod_database_code               1572422
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.707
_shelx_estimated_absorpt_t_min   0.685
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.923(17)
 0.077(17)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'