Construction and catalytic effects of solvent- and metal(ii)-dependent products: the process of transformation of 0D structures into 3D structures
Kim, Gyeongmin; Han, Jihun; Kim, Dongwon; Jung, Ok-Sang; CrystEngComm 26 (2024) 918–925; doi:10.1039/D3CE01298K

data_7248023
_publ_section_title
;
 Construction and catalytic effects of solvent- and metal(ii)-dependent
 products: the process of transformation of 0D structures into 3D
 structures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_page_last               925
_journal_paper_doi               10.1039/D3CE01298K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C74 H84 N14 Ni3 O31'
_chemical_formula_weight         1841.68
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.608(2)
_cell_length_b                   14.608(2)
_cell_length_c                   24.244(5)
_cell_measurement_reflns_used    76380
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     4480.4(13)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29637
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1916
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_refine_diff_density_max         1.253
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5514
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_refine_ls_restrained_S_all      1.411
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.1458
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3727
_refine_ls_wR_factor_ref         0.4034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3073
_reflns_number_total             5514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01298k2.cif
_cod_data_source_block           Ni_cage_sq
_cod_depositor_comments
'Adding full bibliography for 7248022--7248026.cif.'
_cod_original_cell_volume        4480.1(16)
_cod_database_code               7248023
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.980
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_shelx_res_checksum              9065
_shelx_fab_checksum              96424