Heteroleptic Metallosupramolecular Racks, Rectangles, and Trigonal Prisms: Stoichiometry-Controlled Reversible Interconversion
Subhadip Neogi; Yvonne Lorenz; Marianne Engeser; Debabrata Samanta; Michael Schmittel; Inorganic Chemistry 52 (2013) 6975–6984; doi:10.1021/ic400328d

data_4335181
_publ_section_title
;
 Heteroleptic Metallosupramolecular Racks, Rectangles, and Trigonal
 Prisms: Stoichiometry-Controlled Reversible Interconversion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6975
_journal_page_last               6984
_journal_paper_doi               10.1021/ic400328d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C76 H62 N4, 3(C H Cl3)'
_chemical_formula_sum            'C79 H65 Cl9 N4'
_chemical_formula_weight         1389.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.127(14)
_cell_angle_beta                 70.545(12)
_cell_angle_gamma                78.295(11)
_cell_formula_units_Z            1
_cell_length_a                   9.9018(18)
_cell_length_b                   12.840(3)
_cell_length_c                   14.826(2)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1739.1(6)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.1673
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16850
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         123
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       colorless
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                2654
_reflns_number_total             6457
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic400328d_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        1739.2(6)
_cod_database_code               4335181