Formation of a discrete helical assembly and packing pattern through charged hydrogen bonds and van der Waals interactions
Lee, Ho Yong; Kim, Hae-Jo; Lee, Kyoung Jae; Lah, Myoung Soo; Hong, Jong-In; CrystEngComm 9 (2007) 78–; doi:10.1039/b610512b

data_7202476
_publ_section_title
;
 Formation of a discrete helical assembly and packing pattern through
 charged hydrogen bonds and van der Waals interactions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              78
_journal_paper_doi               10.1039/b610512b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C60 H96 N12 O18'
_chemical_formula_weight         1273.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
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_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.5164(19)
_cell_length_b                   27.5164(19)
_cell_length_c                   14.685(2)
_cell_measurement_reflns_used    4648
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.56
_cell_volume                     9629.1(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0546
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_diffrn_reflns_limit_h_min       -35
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_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18655
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2641
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_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1258P)^2^+12.2688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2573
_reflns_number_gt                1276
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610512b.txt
_cod_data_source_block           o3_128tg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9629.2(17)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7202476