Dual emission tunable in the near-infrared (NIR) and visible (VIS) spectral range by mix-LnMOF.
de Jesus, Roberta Anjos; da Luz, Leonis Lourenço; Santos, Danilo Oliveira; Costa, José Arnaldo Santana; Navickiene, Sandro; Gatto, Claudia Cristina; Júnior, Severino Alves; de Mesquita, Maria Eliane; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17318–17325; doi:10.1039/c5dt01920f

data_7036378
_publ_section_title
;
 Dual emission tunable in the near-infrared (NIR) and visible (VIS)
 spectral range by mix-LnMOF.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17318
_journal_page_last               17325
_journal_paper_doi               10.1039/c5dt01920f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H16 N3 Nd2 O15.50'
_chemical_formula_sum            'C21 H16 N3 Nd2 O15.5'
_chemical_formula_weight         846.85
_chemical_name_common            'C21 H16 N3 Nd2 O15.50'
_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-2014/7
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.4692(2)
_cell_length_c                   13.3874(2)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_cell_volume                     2517.50(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_T_max  0.4622
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.219
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_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+1.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4391
_reflns_number_total             5160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01920f2.cif
_cod_data_source_block           Nd
_cod_depositor_comments
'Adding full bibliography for 7036378--7036379.cif.'
_cod_original_formula_sum        'C21 H16 N3 Nd2 O15.50'
_cod_database_code               7036378
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.461
_shelx_res_checksum              39770