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_7248026
_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            'C33 H34 Co N6 O11'
_chemical_formula_weight         749.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.551(4)
_cell_length_b                   14.217(3)
_cell_length_c                   14.235(3)
_cell_measurement_reflns_used    48885
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.547
_cell_measurement_theta_min      0.361
_cell_volume                     3281.8(14)
_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_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.1625
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25431
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         33.472
_diffrn_reflns_theta_min         1.689
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       rod
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 2341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         14624
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                7276
_reflns_number_total             14624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01298k2.cif
_cod_data_source_block           Co_3D
_cod_depositor_comments
'Adding full bibliography for 7248022--7248026.cif.'
_cod_original_cell_volume        3281.8(13)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7248026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              16259