Accessing the inaccessible: discrete multinuclear coordination complexes and selective anion binding attainable only by tethering ligands together.
Ahmed, Basil M.; Mezei, Gellert; Chemical communications (Cambridge, England) 53 (2017) 1029–1032; doi:10.1039/c6cc09197k

data_7119497
_publ_section_title
;
 Accessing the inaccessible: discrete multinuclear coordination complexes
 and selective anion binding attainable only by tethering ligands
 together.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1029
_journal_page_last               1032
_journal_paper_doi               10.1039/c6cc09197k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C48 H69 Cu4 N17 O'
_chemical_formula_weight         1154.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4050(6)
_cell_length_b                   13.4239(4)
_cell_length_c                   19.5853(6)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.16
_cell_volume                     5087.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73685
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         24.614
_diffrn_reflns_theta_min         1.052
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, diethyl ether'
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_refine_diff_density_max         1.689
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8533
_refine_ls_number_restraints     18
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_refine_ls_R_factor_all          0.1004
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+59.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6781
_reflns_number_total             8533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09197k2.cif
_cod_data_source_block           2
_cod_database_code               7119497
_shelx_estimated_absorpt_t_min   0.438
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_shelx_res_checksum              40269