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_1570842
_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         'C49 H39 N5 O15 Zn2'
_chemical_formula_sum            'C49 H39 N5 O15 Zn2'
_chemical_formula_weight         1068.59
_chemical_name_systematic        3D-DGIST-18
_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   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                 122.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.659(4)
_cell_length_b                   19.486(4)
_cell_length_c                   17.039(3)
_cell_measurement_reflns_used    63926
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     5230(3)
_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      253(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22012
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.637
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack</i>(Otwinowski et.al,2003)'
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       rod
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 5419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0581P)^2^+3.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                11593
_reflns_number_total             11875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr00265b2.cif
_cod_data_source_block           Zn_sL-1_DMF_sq
_cod_depositor_comments
'Adding full bibliography for 1570840--1570842.cif.'
_cod_original_cell_volume        5230(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1570842
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              25452
_shelx_hkl_checksum              39782
_shelx_fab_checksum              81577