ZnII and CdII MOFs based on Amidoisophthalic acid ligand: Synthesis, Structure and Catalytic Application in Transesterification
Karmakar, Anirban; Rúbio, Guilherme M. D. M.; Guedes da Silva, M. Fátima C.; Ribeiro, Ana; Pombeiro, Armando J. L.; RSC Adv.  (2016) –; doi:10.1039/C6RA17518J

data_7226531
_publ_section_title
;
 ZnII and CdII MOFs based on Amidoisophthalic acid ligand: Synthesis,
 Structure and Catalytic Application in Transesterification
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17518J
_journal_year                    2016
_chemical_formula_sum            'C48 H58 N8 O18 Zn2'
_chemical_formula_weight         1165.76
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-07-05 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                115.964(6)
_cell_angle_beta                 103.286(7)
_cell_angle_gamma                90.579(7)
_cell_formula_units_Z            2
_cell_length_a                   11.777(2)
_cell_length_b                   15.197(3)
_cell_length_c                   17.163(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.45
_cell_volume                     2666.2(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.188
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         13182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0593P)^2^+0.7178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10717
_reflns_number_total             13182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra17518j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2666.3(9)
_cod_database_code               7226531
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2014/6
_shelx_res_checksum              671