Guest selectivity of [Ni<sub>2</sub>] supramolecular helicates.
Imperato, Manuel; Nicolini, Alessio; Ribas-Ariño, Jordi; Antkowiak, Michał; Roubeau, Olivier; Cornia, Andrea; Novikov, Valentin; Barrios, Leoní A; Aromí, Guillem; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12301–12306; doi:10.1039/d4dt01611d

data_7716486
_publ_section_title
;
 Guest selectivity of [Ni<sub>2</sub>] supramolecular helicates.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12301
_journal_page_last               12306
_journal_paper_doi               10.1039/d4dt01611d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C66 H48 N18 Ni2, B F4, 3(Br), 10(C H4 O), 5(H2 O)'
_chemical_formula_sum            'C76 H98 B Br3 F4 N18 Ni2 O15'
_chemical_formula_weight         1947.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.0486(13)
_cell_length_b                   30.0486(13)
_cell_length_c                   19.3054(9)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.28
_cell_volume                     17431.2(13)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       '\w rotation at various \k'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118618
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        27.488
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         0.983
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             7888
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details
;
 Flack x determined using 6719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.111(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         18367
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0991
_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^)+(0.2507P)^2^+0.4600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.2911
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                15958
_reflns_number_total             18367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01611d2.cif
_cod_data_source_block           MI7
_cod_depositor_comments
'Adding full bibliography for 7716485--7716486.cif.'
_cod_original_cell_volume        17431.2(17)
_cod_database_code               7716486
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              95517
_shelx_fab_checksum              38884