Lanthanide-based coordination polymers as the promising heterogeneous catalysts for ring-opening reactions
Kumar, Gulshan; Kumar, Girijesh; Gupta, Rajeev; RSC Adv.  (2016) –; doi:10.1039/C5RA26283F

data_7224278
_publ_section_title
;
 Lanthanide-based coordination polymers as the promising heterogeneous
 catalysts for ring-opening reactions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA26283F
_journal_year                    2016
_chemical_formula_moiety         'C84 H44 Co2 N12 O34 Tb2, 20(O), 4(H2O)'
_chemical_formula_sum            'C84 H52 Co2 N12 O58 Tb2'
_chemical_formula_weight         2593.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                63.879(13)
_cell_angle_beta                 79.754(10)
_cell_angle_gamma                82.500(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4727(12)
_cell_length_b                   15.695(2)
_cell_length_c                   17.302(2)
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.1900
_cell_measurement_theta_min      3.1720
_cell_volume                     2747.9(6)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'X-calibur S oxford'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'X-calibur S oxford'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_sigmaI/netI    0.1856
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28496
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.8120
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                6067
_reflns_number_total             10719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra26283f2.cif
_cod_data_source_block           1-Tb
_cod_database_code               7224278