Ligand and solvent effects in the formation and self-assembly of a metallosupramolecular cage
Adarsh, N. N.; Chakraborty, Amarnath; Tarrés, Màrius; Dey, Surjendu; Novio, Fernando; Chattopadhyay, Basab; Ribas, Xavi; Ruiz-Molina, Daniel; New J. Chem. 41 (2017) 1179–; doi:10.1039/C6NJ03456J

data_7055926
_publ_section_title
;
 Ligand and solvent effects in the formation and self-assembly of a
 metallosupramolecular cage
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1179
_journal_paper_doi               10.1039/C6NJ03456J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C108 H146 Cu2 N24 O37 S2'
_chemical_formula_weight         2563.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                73.881(9)
_cell_angle_beta                 79.477(10)
_cell_angle_gamma                88.620(9)
_cell_formula_units_Z            2
_cell_length_a                   14.456(5)
_cell_length_b                   20.541(7)
_cell_length_c                   22.843(9)
_cell_measurement_temperature    100(2)
_cell_volume                     6404(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14199
_diffrn_reflns_theta_full        13.69
_diffrn_reflns_theta_max         13.69
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     661
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+78.9324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                2892
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03456j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055925--7055926.cif.'
_cod_database_code               7055926