Constitutional self-sorting of homochiral supramolecular helical single crystals from achiral components.
Dumitru, Florina; Legrand, Yves-Marie; Van der Lee, Arie; Barboiu, Mihail; Chemical communications (Cambridge, England) 34 (2009) 2667–2669; doi:10.1039/b822619a

data_7104397
_publ_section_title
;
 Constitutional self-sorting of homochiral supramolecular helical
 single crystals from achiral components.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2667
_journal_page_last               2669
_journal_paper_doi               10.1039/b822619a
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H30 N6 Zn, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C44 H36 F6 N8 O6 S2 Zn'
_chemical_formula_weight         1016.34
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-08-19
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2081(3)
_cell_length_b                   14.5003(5)
_cell_length_c                   18.7227(7)
_cell_measurement_reflns_used    12480
_cell_measurement_temperature    120
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2228.37(14)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42552
_diffrn_reflns_theta_full        30.433
_diffrn_reflns_theta_max         32.375
_diffrn_reflns_theta_min         3.301
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  30
_diffrn_standards_number         '4 frames'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.73
_refine_ls_abs_structure_details 'Flack, 2027 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.015(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1160
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001555
_refine_ls_structure_factor_coef F
_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:
17.9 -13.6 12.8
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0387
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0363
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5195
_reflns_number_total             7222
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.021(3)
_oxford_structure_analysis_title vdlee21
_cod_data_source_file            b822619a.txt
_cod_data_source_block           CRYSTALS_cif1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_Hall     'P 2bc 2 '
_cod_original_sg_symbol_H-M      'P 2 21 21 '
_cod_original_formula_sum        'C44 H36 F6 N8 O6 S2 Zn '
_cod_database_code               7104397