Secondary ligands and the intramolecular hydrogen bonds drive photoluminescence quantum yields from aminopyrazine coordination polymers
Lemes, Maykon Alves; do Nascimento Neto, José Antônio; Fernandes Guimarães, Freddy; Maia, Lauro June Queiroz; de Santana, Ricardo Costa; Terra Martins, Felipe; New Journal of Chemistry 44 (2020) 20259–20266; doi:10.1039/D0NJ04558F

data_7060242
_publ_section_title
;
 Secondary ligands and the intramolecular hydrogen bonds drive
 photoluminescence quantum yields from aminopyrazine coordination polymers
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20259
_journal_page_last               20266
_journal_paper_doi               10.1039/D0NJ04558F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C4 H17 N5 O12 Zn'
_chemical_formula_weight         392.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                64.685(3)
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_cell_length_a                   7.0956(5)
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_cell_length_c                   7.8386(5)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.769
_cell_measurement_theta_min      2.884
_cell_volume                     363.69(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.963
_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_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2514
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_min         2.884
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0518
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_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^)+(0.1143P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1291
_reflns_number_total             1346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04558f1.cif
_cod_data_source_block           compd_2
_cod_database_code               7060242
_shelxl_version_number           2014-3
_shelx_res_checksum              11474