Optically pure, water-stable metallo-helical 'flexicate' assemblies with antibiotic activity.
Howson, Suzanne E.; Bolhuis, Albert; Brabec, Viktor; Clarkson, Guy J.; Malina, Jaroslav; Rodger, Alison; Scott, Peter; Nature chemistry 4 (2012) 31–36; doi:10.1038/nchem.1206

data_1508170
_publ_section_title
;
 Optically pure, water-stable metallo-helical 'flexicate' assemblies with
 antibiotic activity.
;
_journal_issue                   1
_journal_name_full               'Nature chemistry'
_journal_page_first              31
_journal_page_last               36
_journal_paper_doi               10.1038/nchem.1206
_journal_volume                  4
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3(C108 H102 N12 O6 Zn2), 12(Cl O4)'
_chemical_formula_sum            'C112.5 H116 Cl4 N14 O25.5 Zn2'
_chemical_formula_weight         2344.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           151
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_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            3
_cell_length_a                   12.4175(18)
_cell_length_b                   12.4175(18)
_cell_length_c                   66.702(13)
_cell_measurement_reflns_used    42250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     8907(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            47232
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3663
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 5686 Friedel pairs'
_refine_ls_abs_structure_Flack   0.024(17)
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+5.2539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                9605
_reflns_number_total             12877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1206-s2.cif
_cod_data_source_block           sh13
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'P 31 2c ( 0 0 1)'
_cod_original_sg_symbol_H-M      'P31 1 2'
_cod_original_formula_sum        'C112.50 H116 Cl4 N14 O25.50 Zn2'
_cod_database_code               1508170