Transformation Network Culminating in a Heteroleptic Cd<sub>6</sub>L<sub>6</sub>L'<sub>2</sub> Twisted Trigonal Prism.
Zhang, Dawei; Ronson, Tanya K.; Xu, Lin; Nitschke, Jonathan R.; Journal of the American Chemical Society 142 (2020) 9152–9157; doi:10.1021/jacs.0c03798

data_4134908
_publ_section_title
;
 Transformation Network Culminating in a Heteroleptic
 Cd<sub>6</sub>L<sub>6</sub>L'<sub>2</sub> Twisted Trigonal Prism.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9152
_journal_page_last               9157
_journal_paper_doi               10.1021/jacs.0c03798
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety
;
'C228 H156 N36 O12 Cd4, 8(C F3 S O3), 5.25(C2 H3 N), 
 [+ solvent]'
;
_chemical_formula_sum            'C246.5 H171.75 Cd4 F24 N41.25 O36 S8'
_chemical_formula_weight         5449.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.316(2)
_cell_angle_beta                 93.473(2)
_cell_angle_gamma                99.963(2)
_cell_formula_units_Z            4
_cell_length_a                   22.9361(15)
_cell_length_b                   23.5657(15)
_cell_length_c                   48.429(3)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      100.974
_cell_measurement_theta_min      4.968
_cell_volume                     25731(3)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            135883
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        50.590
_diffrn_reflns_theta_max         50.590
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             11054
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6946
_refine_ls_number_reflns         53667
_refine_ls_number_restraints     19588
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1501P)^2^+132.7472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36504
_reflns_number_total             53667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03798_si_002.cif
_cod_data_source_block           jnb220_sq
_cod_depositor_comments
'Adding full bibliography for 4134907--4134909.cif.'
_cod_original_cell_volume        25730(3)
_cod_original_formula_sum        'C246.50 H171.75 Cd4 F24 N41.25 O36 S8'
_cod_database_code               4134908
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.740
_shelx_res_checksum              4210
_shelx_hkl_checksum              77420
_shelx_fab_checksum              85288