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_7116747
_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            'C136.45 H149.05 Cu4 N16.15 O34.15'
_chemical_formula_weight         2815.82
_chemical_name_common            'MeOCage 1''
_chemical_name_systematic        Cage1'
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7256(6)
_cell_length_b                   27.9980(6)
_cell_length_c                   23.4326(5)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.7484
_cell_measurement_theta_min      3.0977
_cell_volume                     14901.5(6)
_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 0.965
_diffrn_measured_fraction_theta_max 0.982
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53517
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.911
_diffrn_reflns_theta_min         3.157
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             5880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF/Et2O'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         13021
_refine_ls_number_restraints     2459
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+59.1573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12202
_reflns_number_total             13021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00698h2-6.cif
_cod_data_source_block           prosp14mz030_0m_sq_s
_cod_database_code               7116747
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.862
_shelxl_version_number           2013-4
_shelx_res_checksum              16734
_shelx_fab_checksum              71746