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_7043275
_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 La N8 O13'
_chemical_formula_weight         738.41
_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                83.7360(10)
_cell_angle_beta                 68.205(2)
_cell_angle_gamma                63.6940(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0950(3)
_cell_length_b                   11.1629(3)
_cell_length_c                   14.1758(4)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.33
_cell_volume                     1458.14(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.0210
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14640
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       Block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0413P)^2^+0.1433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5296
_reflns_number_total             5871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01056g2.cif
_cod_data_source_block           1
_cod_database_code               7043275
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.748
_shelxl_version_number           2014/6
_shelx_res_checksum              32033