Subcomponent Flexibility Enables Conversion between D4-Symmetric Cd(II)8L8 and T-Symmetric Cd(II)4L4 Assemblies.
Mosquera, Jesús; Ronson, Tanya K.; Nitschke, Jonathan R.; Journal of the American Chemical Society 138 (2016) 1812–1815; doi:10.1021/jacs.5b12955

data_4124880
_publ_section_title
;
 Subcomponent Flexibility Enables Conversion between D4-Symmetric
 Cd(II)8L8 and T-Symmetric Cd(II)4L4 Assemblies.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1812
_journal_page_last               1815
_journal_paper_doi               10.1021/jacs.5b12955
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C176 H168 N24 O12 Zn4, 8(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C190 H177 F24 N27 O36 S8 Zn4'
_chemical_formula_weight         4388.54
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   27.0460(5)
_cell_length_b                   27.0460(5)
_cell_length_c                   37.5383(9)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      100.048
_cell_measurement_theta_min      6.034
_cell_volume                     23780.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            76108
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.517
_diffrn_reflns_theta_max         50.517
_diffrn_reflns_theta_min         2.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             9032
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1713
_refine_ls_number_reflns         16607
_refine_ls_number_restraints     3389
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1711
_reflns_Friedel_coverage         0.961
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                12110
_reflns_number_total             16607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12955_si_002.cif
_cod_data_source_block           jnb17_sqd
_cod_depositor_comments
'Adding full bibliography for 4124879--4124880.cif.'
_cod_original_cell_volume        23780.0(10)
_cod_database_code               4124880
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.947
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              97248
_shelx_hkl_checksum              96676