Mixed-metal metallocavitands: a new approach to tune their electrostatic potentials for controllable selectivity towards substituted benzene derivatives.
Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9370–9374; doi:10.1039/c5dt01147g

data_7034796
_publ_section_title
;
 Mixed-metal metallocavitands: a new approach to tune their electrostatic
 potentials for controllable selectivity towards substituted benzene
 derivatives.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9370
_journal_page_last               9374
_journal_paper_doi               10.1039/c5dt01147g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C128 H94 Cl8 Cu3.16 N24 O24 S8 Zn4.84, 7.5(C4 H9 N O)'
_chemical_formula_sum
'C158 H161.5 Cl8 Cu3.16 N31.5 O31.5 S8 Zn4.84'
_chemical_formula_weight         4062.93
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.385(9)
_cell_length_b                   19.464(4)
_cell_length_c                   26.821(5)
_cell_measurement_reflns_used    30352
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5709
_cell_measurement_theta_min      3.4594
_cell_volume                     19471(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            80459
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         3.451
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             8331
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
SQUEEZE removed 7.5 disordered DMA molecules per formula unit.
This value calculated based upon volume/count_electrons analysis.
;
_refine_diff_density_max         3.119
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         22293
_refine_ls_number_restraints     1437
_refine_ls_restrained_S_all      4.809
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1400
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2920P)^2^+0.0155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4177
_refine_ls_wR_factor_ref         0.4532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15431
_reflns_number_total             22293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01147g2.cif
_cod_data_source_block           35%
_cod_depositor_comments
'Adding full bibliography for 7034794--7034797.cif.'
_cod_original_cell_volume        19471(8)
_cod_original_formula_sum
'C158 H161.50 Cl8 Cu3.16 N31.50 O31.50 S8 Zn4.84'
_cod_database_code               7034796
_shelxl_version_number           2014/6
_shelx_res_checksum              70546