Unambiguous characterization of anisotropic foldamer packing in a foldecture with an elongated hexagonal plate shape.
Yoon, Eunyoung; Gong, Jintaek; Jung, Yoonchul; Lee, Wonchul; Driver, Russell W.; Lee, Hee-Seung; Chemical communications (Cambridge, England) 52 (2016) 5250–5253; doi:10.1039/c6cc00502k

data_7118897
_publ_section_title
;
 Unambiguous characterization of anisotropic foldamer packing in a
 foldecture with an elongated hexagonal plate shape.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5250
_journal_page_last               5253
_journal_paper_doi               10.1039/c6cc00502k
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C61 H95 N8 O12'
_chemical_formula_sum            'C61 H95 N8 O12'
_chemical_formula_weight         1125.71
_chemical_melting_point          'please see SI'
_chemical_name_systematic        BocN-(ACPC)6-(Leu)2-OBn
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-12-25
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4000(9)
_cell_length_b                   29.9961(13)
_cell_length_c                   9.5945(4)
_cell_measurement_reflns_used    90292
_cell_measurement_temperature    122
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     6446.7(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            169900
_diffrn_reflns_theta_full        26.998
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.731
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2438.199
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9351
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     386
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0005959
_refine_ls_shift/su_mean         0.0000444
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 16.7 27.5 16.2 6.72 1.55 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1334
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1334
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                7710
_reflns_number_total             8060
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.10
_oxford_diffrn_Wilson_scale      17.81
_oxford_refine_ls_r_factor_ref   0.0529
_oxford_refine_ls_scale          0.2490(2)
_oxford_reflns_number_all        8050
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6cc00502k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118897.cif.
;
_cod_original_cell_volume        6446.7(3)
_cod_original_sg_symbol_H-M      'P 21 21 2 '
_cod_database_code               7118897