Shape Prediction for Supramolecular Organic Nanostructures: [4 + 4] Macrocyclic Tetrapods
Briggs, Michael E.; Jelfs, Kim E.; Chong, Samantha Y.; Lester, Catherine; Schmidtmann, Marc; Adams, Dave J.; Cooper, Andrew I.; Crystal Growth & Design 13 (2013) 4993–; doi:10.1021/cg401171v

data_4508489
_publ_section_title
;
 Shape Prediction for Supramolecular Organic Nanostructures: [4 + 4]
 Macrocyclic Tetrapods
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4993
_journal_paper_doi               10.1021/cg401171v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C180 H156 N20'
_chemical_formula_sum            'C180 H156 N20'
_chemical_formula_weight         2599.26
_chemical_name_common            CC12
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.12433(79)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.33972(17)
_cell_length_b                   13.38025(16)
_cell_length_c                   27.06738(30)
_cell_measurement_temperature    363
_cell_volume                     8089.18(15)
_computing_cell_refinement       'TOPAS-Academic v.4.1'
_computing_data_collection       GDA
_computing_molecular_graphics
;
'Mercury v. 3.1, Diamond v. 3.2i, POV-Ray, v 3.7'
;
_computing_publication_material  'Platon (Spek, Acta Cryst. 2009)'
_computing_structure_refinement  'TOPAS-Academic v.4.1'
_computing_structure_solution    'TOPAS-Academic v.4.1'
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            'multi multi-analysing crystal'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825556
_exptl_absorpt_coefficient_mu    0.881(1)
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             2752.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light yellow'
_pd_instr_location
; 
'Beamline I11, Diamond Light Source'
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        149.999
_pd_meas_2theta_range_min        0
_pd_meas_scan_method             continuous
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        20
_pd_proc_2theta_range_min        2.4
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
; 
'none'
;
_pd_proc_ls_profile_function
;
'pseudo-Voigt with anisotropic microstrain broadening 
(P.W. Stephens, J. Appl. Cryst. 1999, 32, 281-289)'         
;
_pd_proc_ls_prof_R_factor        0.039
_pd_proc_ls_prof_wR_factor       0.051
_pd_proc_wavelength              0.825556
_pd_spec_mounting
;
 'special glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.88
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     328
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.016
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg401171v_si_003.cif
_cod_data_source_block           CC12_desolvate
_cod_original_cell_volume        8089.18(14)
_cod_database_code               4508489