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_7249085
_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         'C22 H16 Cd Cl2 N8 O8, 1[CHCl3], 1[CH4O]'
_chemical_formula_sum            'C24 H21 Cd Cl5 N8 O9'
_chemical_formula_weight         855.157
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_Int_Tables_number      13
_audit_creation_date             2024-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.351(2)
_cell_length_b                   11.599(2)
_cell_length_c                   13.672(3)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.756
_cell_volume                     1639.8(6)
_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-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_av_unetI/netI     0.1463
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11309
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        24.9955
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       Plate
_exptl_crystal_F_000             852.394
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.993
_exptl_transmission_factor_min   0.650
_refine_diff_density_max         1.0778
_refine_diff_density_min         -1.5340
_refine_diff_density_rms         0.1780
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             11.5988
_refine_ls_goodness_of_fit_ref   0.9718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.9646
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1109P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1866
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -8
_reflns_number_gt                2016
_reflns_number_total             2884
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00632a2.cif
_cod_data_source_block           shelx_shelx_2346037
_cod_depositor_comments
'Adding full bibliography for 7249084--7249086.cif.'
_cod_original_cell_volume        1639.9(6)
_cod_original_formula_sum        'C24 H21 Cd1 Cl5 N8 O9'
_cod_database_code               7249085
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cd1(0.5) N4(0.5) N5(0.5) C9(0.5) C10(0.5)
 Fixed U12: Cd1(0) N4(0) N5(0) C9(0) C10(0)
 Fixed U23: Cd1(0) N4(0) N5(0) C9(0) C10(0)
 Fixed X: Cd1(0.25) N4(0.25) N5(0.25) C9(0.25) C10(0.25)
 Fixed Z: Cd1(0.25) N4(0.25) N5(0.25) C9(0.25) C10(0.25)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 395\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[CHCl3], 1[CH4O] per Formula Unit 
which account for 152 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'