Self-assembly properties of zinc(ii) complexes with azo ligands grafted with dodecyl chains: towards supramolecular materials driven by coordination and hydrophobic effect
Gak Simić, Kristina; Đorđević, Ivana; Mašulović, Aleksandra; Radovanović, Lidija; Jeannin, Olivier; Camerel, Franck; Trišović, Nemanja; CrystEngComm 26 (2024) 6448–6464; doi:10.1039/D4CE00983E

data_7249474
_publ_section_title
;
 Self-assembly properties of zinc(ii) complexes with azo ligands grafted
 with dodecyl chains: towards supramolecular materials driven by
 coordination and hydrophobic effect
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6448
_journal_page_last               6464
_journal_paper_doi               10.1039/D4CE00983E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C58 H84 N6 O14 Zn3'
_chemical_formula_sum            'C58 H84 N6 O14 Zn3'
_chemical_formula_weight         1285.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2024-07-11T10:45:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                87.605(4)
_cell_angle_beta                 87.231(4)
_cell_angle_gamma                86.746(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8122(12)
_cell_length_b                   10.5321(13)
_cell_length_c                   14.9799(17)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     1542.6(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.04196
_diffrn_orient_matrix_UB_12      -0.080705
_diffrn_orient_matrix_UB_13      -0.024635
_diffrn_orient_matrix_UB_21      -0.092673
_diffrn_orient_matrix_UB_22      -0.034612
_diffrn_orient_matrix_UB_23      -0.001274
_diffrn_orient_matrix_UB_31      -0.009664
_diffrn_orient_matrix_UB_32      0.036698
_diffrn_orient_matrix_UB_33      -0.06217
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.938
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0
_reflns_number_gt                5577
_reflns_number_total             7060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00983e2.cif
_cod_data_source_block           C1ZnOac_150K_24oct23_archive
_cod_depositor_comments
'Adding full bibliography for 7249474--7249475.cif.'
_cod_database_code               7249474
_shelx_res_checksum              27333
_shelx_hkl_checksum              99737