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_7104403
_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         'C38 H30 N6 O4 Zn, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C44 H36 F6 N8 O10 S2 Zn'
_chemical_formula_weight         1080.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.137(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.526(2)
_cell_length_b                   8.2795(5)
_cell_length_c                   23.826(2)
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    120
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     4630.4(6)
_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    'SIR2002 (Burla et al, 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.918
_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  0.097
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87879
_diffrn_reflns_theta_full        30.479
_diffrn_reflns_theta_max         32.424
_diffrn_reflns_theta_min         2.536
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  30
_diffrn_standards_number         '4 frames'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Absorption ans scaling correction was done using the
abspack option in Crysalis RED (Oxford Diffraction, 2002)
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       prism
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1693
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2709
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000125
_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:
7.67 -6.62 5.36
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0554
_reflns_limit_h_max              35
_reflns_limit_h_min              -38
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                2117
_reflns_number_total             15280
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4486(12)
_oxford_structure_analysis_title vdlee46
_cod_data_source_file            b822619a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c 1 '
_cod_original_formula_sum        'C44 H36 F6 N8 O10 S2 Zn1'
_cod_database_code               7104403
_montpellier_publication_code    22Zn2+
_montpellier_structure_analysis_code vdlee46
_montpellier_compound_description 'PDA-OH-Zn-Tf 2:1'