Facile fabrication in coordination networks: an in situ sequential replacement of linkers by successive SC–SC transformations via core@shell crystals
Ebrahimi, Bahare; Notash, Behrouz; CrystEngComm 26 (2024) 4720–4731; doi:10.1039/D4CE00632A

data_7249084
_publ_section_title
;
 Facile fabrication in coordination networks: an in situ sequential
 replacement of linkers by successive SC--SC transformations via
 core@shell crystals
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4720
_journal_page_last               4731
_journal_paper_doi               10.1039/D4CE00632A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20 H16 Cd Cl2 N4 O8, 4[CHCl3]'
_chemical_formula_sum            'C24 H20 Cd Cl14 N4 O8'
_chemical_formula_weight         1101.196
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_Int_Tables_number      13
_audit_creation_date             2024-07-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.723(2)
_cell_length_b                   11.705(2)
_cell_length_c                   16.755(6)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.74
_cell_volume                     2074.3(10)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14851
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        24.9993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.5565
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1087.010
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.9931
_refine_diff_density_min         -3.0530
_refine_diff_density_rms         0.2220
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.7050
_refine_ls_goodness_of_fit_ref   1.0192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0192
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2666
_reflns_number_total             3645
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00632a2.cif
_cod_data_source_block           shelx_2346036
_cod_depositor_comments
'Adding full bibliography for 7249084--7249086.cif.'
_cod_original_formula_sum        'C24 H20 Cd1 Cl14 N4 O8'
_cod_database_code               7249084
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(Cl1) = Uanis(O1)
Uanis(Cl1) = Uanis(O4)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'