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_7717805
_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 Hg I2 N4 O, C H4 O'
_chemical_formula_sum            'C12 H14 Hg I2 N4 O2'
_chemical_formula_weight         700.66
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1437(18)
_cell_length_b                   10.043(2)
_cell_length_c                   19.926(4)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.271
_cell_volume                     1829.8(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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_av_unetI/netI     0.1670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5204
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    11.794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.385
_exptl_transmission_factor_min   0.201
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.850
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                1511
_reflns_number_total             2987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03344b2.cif
_cod_data_source_block           shelx_Hg-MeOH
_cod_depositor_comments
'Adding full bibliography for 7717803--7717808.cif.'
_cod_database_code               7717805
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.201
_shelx_estimated_absorpt_t_max   0.385
_shelx_res_checksum              89583