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_7060243
_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 H11 Cd N5 O9'
_chemical_formula_weight         385.59
_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                88.788(11)
_cell_angle_beta                 89.634(13)
_cell_angle_gamma                63.936(18)
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_cell_length_a                   7.451(4)
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_cell_length_c                   11.510(6)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.965
_cell_measurement_theta_min      1.769
_cell_volume                     607.2(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.954
_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  0.0731
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2797
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.965
_diffrn_reflns_theta_min         1.769
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.686
_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    2.110
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.083
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_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1106
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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^)+(0.0999P)^2^+0.8582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1476
_reflns_number_total             2034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04558f1.cif
_cod_data_source_block           compd_1
_cod_database_code               7060243
_shelxl_version_number           2014-3
_shelx_res_checksum              40249