Self-Assembly of Chiral Metal-Organic Tetartoid.
Luo, Dong; Wang, Xue-Zhi; Yang, Chen; Zhou, Xiao-Ping; Li, Dan; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b11285

data_4126881
_publ_section_title
;
 Self-Assembly of Chiral Metal-Organic Tetartoid.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11285
_journal_year                    2017
_chemical_formula_sum            'C96 H84 Co8 N42 O18'
_chemical_formula_weight         2585.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.076(3)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                105.169(3)
_cell_formula_units_Z            2
_cell_length_a                   15.5006(5)
_cell_length_b                   15.8244(6)
_cell_length_c                   28.8173(5)
_cell_measurement_reflns_used    10757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.1990
_cell_measurement_theta_min      2.9720
_cell_volume                     6600.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50902
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        63.827
_diffrn_reflns_theta_max         63.827
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.261
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.32866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         20770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9849
_reflns_number_total             20770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11285_si_002.cif
_cod_data_source_block           6
_cod_database_code               4126881
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64038
_shelx_hkl_checksum              28036