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_7104399
_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_formula_moiety         'C42 H38 N6 O4 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C44 H38 F6 N6 O10 S2 Zn'
_chemical_formula_weight         1054.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                76.696(2)
_cell_angle_beta                 74.783(2)
_cell_angle_gamma                88.9478(19)
_cell_formula_units_Z            2
_cell_length_a                   12.9994(3)
_cell_length_b                   13.0121(3)
_cell_length_c                   14.4037(3)
_cell_measurement_reflns_used    16476
_cell_measurement_temperature    173
_cell_volume                     2285.57(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_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    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details
;
1 omega -8.00 110.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.0000 79.0000 0.0000 0.0000 0.0000 118

2 omega -8.00 110.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.0000 79.0000 120.0000 0.0000 0.0000 118

3 omega -72.00 47.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -32.0000 80.0000 90.0000 0.0000 0.0000 119

4 phi -180.00 98.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
11.0000 32.0000 60.0000 - 0.0000 0.0000 278

;
_diffrn_measurement_device       Gemini
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_orient_matrix_UB_11      0.0513443261
_diffrn_orient_matrix_UB_12      0.0258672643
_diffrn_orient_matrix_UB_13      -0.0179349369
_diffrn_orient_matrix_UB_21      0.0160457152
_diffrn_orient_matrix_UB_22      -0.0342799027
_diffrn_orient_matrix_UB_23      -0.0324850074
_diffrn_orient_matrix_UB_31      -0.0176277178
_diffrn_orient_matrix_UB_32      0.0360041577
_diffrn_orient_matrix_UB_33      -0.0370710697
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23919
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         31.110
_diffrn_reflns_theta_min         3.693
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every 50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.47
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10261
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.009108
_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:
21.7 -3.39 16.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.0998
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                10261
_reflns_number_total             12517
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0789
_oxford_refine_ls_scale          4.264(10)
_oxford_reflns_number_all        12517
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            b822619a.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_H-M      'P -1 '
_cod_original_formula_sum        'C44 H38 F6 N6 O10 S2 Zn1'
_cod_database_code               7104399
_montpellier_publication_code    52Zn2+
_montpellier_structure_analysis_code flo1
_montpellier_compound_description 'PDA-OMe-Zn-Tf 2:1'