Multi-responsive metal-organic lantern cages in solution
Valentina Brega; Matthias Zeller; Yufan He; H. Peter Lu; Jeremy K. Klosterman; Chem.Commun. 51 (2015) 5077–; doi:10.1039/C5cc00698H

data_7116745
_publ_section_title
;
 Multi-responsive metal-organic lantern cages in solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              5077
_journal_paper_doi               10.1039/C5cc00698H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C56 H38 Cu2 N3 O11'
_chemical_formula_weight         1055.97
_chemical_name_systematic        'Chain 3'
_chemical_properties_physical    Efflorescent
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                61.699(2)
_cell_angle_beta                 79.187(2)
_cell_angle_gamma                79.168(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1748(7)
_cell_length_b                   17.1245(8)
_cell_length_c                   17.3765(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4225
_cell_measurement_theta_min      2.9080
_cell_volume                     4135.1(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59479
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.940
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_description       rod
_exptl_crystal_F_000             1082
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF/diethyl ether'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         14174
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1790P)^2^+21.2156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.3227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9805
_reflns_number_total             14174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00698h2-6.cif
_cod_data_source_block           prosp14mz020_0m_sq
_cod_database_code               7116745
_shelxl_version_number           2014-1
_shelx_res_checksum              2363
_shelx_fab_checksum              94742