Narcissistic chiral self-sorting of molecular face-rotating polyhedra.
Wang, Xinchang; Peng, Pixian; Xuan, Wei; Wang, Yu; Zhuang, Yongbin; Tian, Zhongqun; Cao, Xiaoyu; Organic & biomolecular chemistry 16 (2017) 34–37; doi:10.1039/c7ob02727c

data_7155998
_publ_section_title
;
 Narcissistic chiral self-sorting of molecular face-rotating polyhedra.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1039/c7ob02727c
_journal_volume                  16
_journal_year                    2017
_chemical_formula_moiety         'C252 H324 N12'
_chemical_formula_sum            'C252 H324 N12'
_chemical_formula_weight         3521.21
_chemical_melting_point          ?
_chemical_name_common            FRP-7
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-10-05 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   27.8827(6)
_cell_length_b                   27.8827(6)
_cell_length_c                   25.2681(5)
_cell_measurement_reflns_used    16658
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.5430
_cell_measurement_theta_min      4.6980
_cell_volume                     17012.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -60.00  35.00   1.00   10.00    --  -40.84  37.00-180.00   95
  2  \w    -70.00  33.00   1.00   10.00    --  -40.84  57.00 -60.00  103
  3  \w   -113.00 -14.00   1.00   10.00    --  -40.84 -43.00   9.00   99
  4  \w    102.00 177.00   1.00   32.50    --  108.22 125.00-120.00   75
  5  \w     33.00 122.00   1.00   32.50    --  108.22-125.00 120.00   89
  6  \w     98.00 174.00   1.00   32.50    --  108.22  45.00 -60.00   76
  7  \w    137.00 178.00   1.00   32.50    --  108.22  61.00 -30.00   41
  8  \w     78.00 116.00   1.00   32.50    --  108.22  61.00 -30.00   38
  9  \w     32.00 109.00   1.00   32.50    --  108.22 -94.00-180.00   77
 10  \w     51.00 170.00   1.00   32.50    --  108.22 -15.00 -90.00  119
 11  \w     34.00 123.00   1.00   32.50    --  108.22 -45.00-180.00   89
 12  \w     54.00 142.00   1.00   32.50    --  108.22 -77.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600125000
_diffrn_orient_matrix_UB_12      -0.0486386000
_diffrn_orient_matrix_UB_13      0.0028631000
_diffrn_orient_matrix_UB_21      -0.0167314000
_diffrn_orient_matrix_UB_22      0.0361392000
_diffrn_orient_matrix_UB_23      0.0323979000
_diffrn_orient_matrix_UB_31      -0.0137938000
_diffrn_orient_matrix_UB_32      0.0200385000
_diffrn_orient_matrix_UB_33      -0.0515491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99624
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.756
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         22555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0971
_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^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12865
_reflns_number_total             22555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob02727c2.cif
_cod_data_source_block           racemic-CHDA-FRP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7155997--7155998.cif.
;
_cod_original_cell_volume        17012.7(8)
_cod_database_code               7155998
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C28(H28), C39(H39), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C41(H41A,H41B), C43(H43A,
 H43B), C45(H45A,H45B), C46(H46A,H46B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,
 H66B), C67(H67A,H67B), C68(H68A,H68B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C80(H80A,H80B),
  C85(H85A,H85B), C89(H89A,H89B), C94(H94A,H94B), C98(H98A,H98B)
2.c Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C0AA(H0AA,H0AB,H0AC), C1(H1A,
 H1B,H1C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C18(H18), C20(H20), C22(H22),
 C33(H33), C36(H36), C44(H44), C47(H47), C56(H56), C57(H57), C59(H59), C69(H69)
;
_shelx_res_checksum              67119
_shelx_fab_checksum              5940
_olex2_date_sample_data_collection 2017-07-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.771