Lanthanide Metal Organic Frameworks based on dicarboxyl-functionalized arylhydrazone of barbituric acid: Syntheses, Structures, Luminescence and Catalytic Aldehydes Cyanosilylation
Karmakar, Anirban; Rúbio, Guilherme M. D. M.; Paul, Anup; Guedes da Silva, M. Fátima C.; Mahmudov, Kamran T.; Guseinov, Firudin I.; Carabineiro, Sónia A.C.; Pombeiro, Armando J. L.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01056G

data_7043273
_publ_section_title
;
 Lanthanide Metal Organic Frameworks based on dicarboxyl-functionalized
 arylhydrazone of barbituric acid: Syntheses, Structures, Luminescence and
 Catalytic Aldehydes Cyanosilylation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01056G
_journal_year                    2017
_chemical_formula_sum            'C21 H27 Dy N8 O13'
_chemical_formula_weight         762.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                84.312(2)
_cell_angle_beta                 67.6040(10)
_cell_angle_gamma                64.7230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8661(4)
_cell_length_b                   11.0292(5)
_cell_length_c                   14.0228(6)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.31
_cell_volume                     1400.96(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       Block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.381
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0345P)^2^+0.3282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5212
_reflns_number_total             5752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01056g2.cif
_cod_data_source_block           5
_cod_database_code               7043273
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.623
_shelxl_version_number           2014/6
_shelx_res_checksum              49712