Hydrothermal synthesis, structures, and catalytic performance of five coordination compounds driven by 5-aminoisophthalic acid
Mei, Zhen-Zhong; Wang, Hong-Yu; Ren, Chao; Yang, Ying; Gu, Jin-Zhong; RSC Advances 14 (2024) 28160–28167; doi:10.1039/D4RA05352D

data_7249277
_publ_section_title
;
 Hydrothermal synthesis, structures, and catalytic performance of five
 coordination compounds driven by 5-aminoisophthalic acid
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              28160
_journal_page_last               28167
_journal_paper_doi               10.1039/D4RA05352D
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C14 H11 Cd N5 O4'
_chemical_formula_weight         425.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.7430(10)
_cell_angle_beta                 77.408(2)
_cell_angle_gamma                81.2660(10)
_cell_formula_units_Z            2
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_cell_length_b                   8.16800(10)
_cell_length_c                   11.4250(2)
_cell_measurement_reflns_used    7306
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      67.993
_cell_measurement_theta_min      5.497
_cell_volume                     708.630(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      285(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7306
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.993
_diffrn_reflns_theta_min         5.497
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.657
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.603
_exptl_transmission_factor_min   0.572
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0318P)^2^+0.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2463
_reflns_number_total             2577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05352d2.cif
_cod_data_source_block           613-10Cd-1_auto
_cod_original_cell_volume        708.630(19)
_cod_database_code               7249277
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.631
_shelx_res_checksum              8216
_shelx_hkl_checksum              97364