Subtle metal(II) effects of 2D coordination networks on SCSC guest exchange
Kim, Gyeongwoo; Kim, Gyeongmin; Kim, Dongwon; Jung, Ok-Sang; CrystEngComm  (2022) –; doi:10.1039/D2CE00837H

data_7245276
_publ_section_title
;
 Subtle metal(II) effects of 2D coordination networks on SCSC guest
 exchange
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00837H
_journal_year                    2022
_chemical_formula_sum            'C52 H53 Cu N5 O20'
_chemical_formula_weight         1131.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.698(4)
_cell_length_b                   12.339(3)
_cell_length_c                   22.916(5)
_cell_measurement_reflns_used    79760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.417
_cell_measurement_theta_min      0.435
_cell_volume                     5315(2)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.760
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45296
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        27.129
_diffrn_reflns_theta_max         33.311
_diffrn_reflns_theta_min         1.192
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13355
_refine_ls_number_restraints     924
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6332
_reflns_number_total             13355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           CuNO3_dioxane_exchange
_cod_original_cell_volume        5316(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245276
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              76472