Lithium cations in a self-assembled electrostatic nanocapsule
Escuer, Albert; Mayans, Julia; Font-Bardia, Merce; Dalton Transactions  (2019) –; doi:10.1039/C9DT03600H

data_7701299
_publ_section_title
;
 Lithium cations in a self-assembled electrostatic nanocapsule
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03600H
_journal_year                    2019
_chemical_formula_moiety
'C43 H36 N30 Ni6 O9, C6 H16 N, 1.375(H2 O), Li +[solvent]'
_chemical_formula_sum            'C49 H54.75 Li N31 Ni6 O10.38'
_chemical_formula_weight         1603.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-23 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.640(2)
_cell_angle_beta                 99.050(2)
_cell_angle_gamma                99.754(2)
_cell_formula_units_Z            4
_cell_length_a                   16.9870(9)
_cell_length_b                   18.1041(9)
_cell_length_c                   23.7797(12)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.31
_cell_volume                     7058.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            166980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.670
_diffrn_reflns_theta_min         2.272
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             3279
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1761
_refine_ls_number_reflns         29179
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0959P)^2^+5.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17728
_reflns_number_total             29179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03600h2.cif
_cod_data_source_block           mo_i06wb158_0m_a_sq_s
_cod_database_code               7701299
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91810
_shelx_fab_checksum              52303