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_7226533
_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_moiety         'C25 H19 N3 O7 Zn'
_chemical_formula_sum            'C25 H19 N3 O7 Zn'
_chemical_formula_weight         538.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.439(11)
_cell_length_b                   10.758(7)
_cell_length_c                   28.81(2)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.40
_cell_volume                     4785(6)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26406
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.078
_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    1.496
_exptl_crystal_description       Block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.975
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1398P)^2^+45.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3267
_reflns_number_total             4408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra17518j2.cif
_cod_data_source_block           4
_cod_database_code               7226533
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              99642