Solvent-induced structural transformation in a one-dimensional coordination polymer.
Jin, Kangwoo; Park, Nohyoon; Ahn, Yongdeok; Seo, Daeha; Moon, Dohyun; Sung, Jooyoung; Park, Jinhee; Nanoscale 16 (2024) 4571–4577; doi:10.1039/d4nr00265b

data_1570840
_publ_section_title
;
 Solvent-induced structural transformation in a one-dimensional
 coordination polymer.
;
_journal_issue                   9
_journal_name_full               Nanoscale
_journal_page_first              4571
_journal_page_last               4577
_journal_paper_doi               10.1039/d4nr00265b
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C24 H21 N O8 S2 Zn, 3(C2 H6 O S)'
_chemical_formula_sum            'C30 H39 N O11 S5 Zn'
_chemical_formula_weight         815.29
_chemical_name_systematic        1D-DGIST-18
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.558(3)
_cell_length_b                   16.386(3)
_cell_length_c                   18.212(4)
_cell_measurement_reflns_used    87409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     3637.8(14)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et.al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putx&Brandenburg, 2014)'
_computing_publication_material  '<i>publCIF</i>(Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL-2018</i>(Sheldrick, 2018)'
_computing_structure_solution    '<i>SHELXT-2018</i>(Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.967
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27361
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack</i>(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7239
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0955P)^2^+7.4553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6422
_reflns_number_total             7239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr00265b2.cif
_cod_data_source_block           1D_MOF_pristine
_cod_depositor_comments
'Adding full bibliography for 1570840--1570842.cif.'
_cod_original_cell_volume        3637.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570840
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              60344
_shelx_hkl_checksum              72674