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_7249280
_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            'C60 H55 N9 Ni3 O14'
_chemical_formula_weight         1302.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_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                88.8838(17)
_cell_angle_beta                 75.6606(19)
_cell_angle_gamma                74.270(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1262(3)
_cell_length_b                   13.2389(3)
_cell_length_c                   13.3575(3)
_cell_measurement_reflns_used    20240
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      67.994
_cell_measurement_theta_min      4.688
_cell_volume                     1667.76(8)
_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      303(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20240
_diffrn_reflns_point_group_measured_fraction_full 0.708
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_min         4.688
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.912
_exptl_transmission_factor_min   0.858
_platon_squeeze_details
;
;
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.2481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.421
_reflns_Friedel_fraction_full    0.421
_reflns_Friedel_fraction_max     0.419
_reflns_number_gt                8204
_reflns_number_total             8599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05352d2.cif
_cod_data_source_block           I_CCDC1
_cod_original_cell_volume        1667.75(7)
_cod_database_code               7249280
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              42272
_shelx_hkl_checksum              79908