A Blue-Light-Emitting Cadmium Coordination Polymer with 75.4% Photoluminescence Quantum Yield.
do Nascimento Neto, José Antônio; Valdo, Ana Karoline Silva Mendanha; da Silva, Cameron Capeletti; Guimarães, Freddy Fernandes; Queiroz Júnior, Luiz Henrique Keng; Maia, Lauro June Queiroz; de Santana, Ricardo Costa; Martins, Felipe Terra; Journal of the American Chemical Society 141 (2019) 3400–3403; doi:10.1021/jacs.8b13561

data_4127789
_publ_section_title
;
 A Blue-Light-Emitting Cadmium Coordination Polymer with 75.4%
 Photoluminescence Quantum Yield.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3400
_journal_page_last               3403
_journal_paper_doi               10.1021/jacs.8b13561
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C8 H13 Cd N3 O5'
_chemical_formula_sum            'C8 H13 Cd N3 O5'
_chemical_formula_weight         343.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.515(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5660(4)
_cell_length_b                   21.7993(11)
_cell_length_c                   8.4539(4)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.87
_cell_volume                     1236.62(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.961
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6047
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         2.873
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6030
_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    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0458P)^2^+0.0915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1959
_reflns_number_total             2176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13561_si_002.cif
_cod_data_source_block           1
_cod_database_code               4127789
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              31330
_shelx_hkl_checksum              24286