On zinc(ii) coordination chemistry with furosemide: a journey from a mononuclear complex to a coordination polymer
Podjed, Nina; Uranjek, Zarja; Cerc Korošec, Romana; Hrast Rambaher, Martina; Golob, Majda; Modec, Barbara; New Journal of Chemistry 49 (2025) 9113–9122; doi:10.1039/D5NJ01438G

data_7063799
_publ_section_title
;
 On zinc(ii) coordination chemistry with furosemide: a journey from a
 mononuclear complex to a coordination polymer
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9113
_journal_page_last               9122
_journal_paper_doi               10.1039/D5NJ01438G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C24 H26 Cl2 N6 O10 S2 Zn'
_chemical_formula_sum            'C24 H26 Cl2 N6 O10 S2 Zn'
_chemical_formula_weight         758.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-30 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.393(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5516(5)
_cell_length_b                   4.83840(10)
_cell_length_c                   28.6806(7)
_cell_measurement_reflns_used    4405
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8680
_cell_measurement_theta_min      4.0720
_cell_volume                     2985.43(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -113.00 -30.00   1.00    1.00    --  -41.63 -57.00 150.00   83
  2  \w    -69.00  35.00   1.00    1.00    --  -41.63  77.00 -90.00  104
  3  \w      7.00  73.00   1.00    1.00    --   41.63 -77.00  60.00   66
  4  \w     15.00 113.00   1.00    1.00    --   41.63  57.00  30.00   98
  5  \w    117.00 169.00   1.00    2.00    --  108.63  77.00-180.00   52
  6  \w     78.00 114.00   1.00    2.00    --  108.63 -61.00-120.00   36
  7  \w     80.00 178.00   1.00    2.00    --  108.63  30.00 -30.00   98
  8  \w     55.00 105.00   1.00    2.00    --  108.63 -94.00-150.00   50
  9  \w     37.00  74.00   1.00    2.00    --  108.63 -45.00  30.00   37
 10  \w     54.00 105.00   1.00    2.00    --  108.63 -94.00 -90.00   51
 11  \w     36.00 130.00   1.00    2.00    --  108.63 -45.00  90.00   94
 12  \w     39.00 104.00   1.00    2.00    --  108.63-125.00  30.00   65
 13  \w    133.00 158.00   1.00    2.00    --  108.63  77.00  60.00   25
 14  \w     57.00 104.00   1.00    2.00    --  108.63 -94.00 120.00   47
 15  \w     84.00 178.00   1.00    2.00    --  108.63  61.00-120.00   94
 16  \w     26.00 106.00   1.00    2.00    --  108.63 -94.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133070000
_diffrn_orient_matrix_UB_12      0.1110867000
_diffrn_orient_matrix_UB_13      0.0487523000
_diffrn_orient_matrix_UB_21      0.0509906000
_diffrn_orient_matrix_UB_22      -0.1899565000
_diffrn_orient_matrix_UB_23      0.0221938000
_diffrn_orient_matrix_UB_31      0.0484692000
_diffrn_orient_matrix_UB_32      0.2300746000
_diffrn_orient_matrix_UB_33      -0.0052416000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9361
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.738
_diffrn_reflns_theta_min         3.087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+1.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2564
_reflns_number_total             2991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01438g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063799--7063801.cif.'
_cod_database_code               7063799
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.387
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N2-H2C \\sim N2-H2A \\sim N2-H2B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C12A(H12A), C13A(H13A), C14A(H14A), C15(H15)
;
_shelx_res_checksum              59642
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.719
_oxdiff_exptl_absorpt_empirical_full_min 0.452