Controlling pseudopolymorphism <i>via</i> robust and repetitive solvent-containing supramolecular interactions in urea-based isostructural coordination polymers.
Khorshidi, Ghazale; Notash, Behrouz; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3759–3773; doi:10.1039/d4dt03344b

data_7717807
_publ_section_title
;
 Controlling pseudopolymorphism <i>via</i> robust and repetitive
 solvent-containing supramolecular interactions in urea-based
 isostructural coordination polymers.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3759
_journal_page_last               3773
_journal_paper_doi               10.1039/d4dt03344b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C11 H10 I2 N4 O Zn, C2 H6 O'
_chemical_formula_sum            'C13 H16 I2 N4 O2 Zn'
_chemical_formula_weight         579.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-06 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     1873.2(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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
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_diffrn_detector_area_resol_mean '0.15 mm'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1101
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.923
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_exptl_absorpt_process_details   'shape of crystal determined optically'
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_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       needle
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                2004
_reflns_number_total             3064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03344b2.cif
_cod_data_source_block           shelx_Zn-EtOH
_cod_depositor_comments
'Adding full bibliography for 7717803--7717808.cif.'
_cod_database_code               7717807
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.655
_shelx_res_checksum              10989