Dipicolylglycyl-phenylalanine zinc(II): a metallopeptide with a built-in conformational switch and its homochiral helical coordination polymer
Niklas, Nicole; Hampel, Frank; Alsfasser, Ralf; Chemical Communications (Cambridge, United Kingdom)  (2003) 1586–1587; doi:10.1039/b303172a

data_7113433
_publ_section_title
;
 Dipicolylglycyl-phenylalanine zinc(II): a metallopeptide with a built-in
 conformational switch and its homochiral helical coordination polymer
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   13
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1586
_journal_page_last               1587
_journal_paper_doi               10.1039/b303172a
_journal_year                    2003
_chemical_formula_moiety         '(C24 H23 F3 N4 O6 S Zn)6 . 17(H2O)'
_chemical_formula_sum            'C24 H28.67 F3 N4 O8.83 S Zn'
_chemical_formula_weight         668.68
_chemical_name_common
;Poly-(dipicolylglycyl-S-phenylalanine-zinc(ii)
trifluormethanesulfonate)
;
_chemical_name_systematic
;
Poly-(dipicolylglycyl-S-phenylalanine-
zinc(II) trifluormethanesulfonate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 92.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.80380(10)
_cell_length_b                   26.81710(10)
_cell_length_c                   21.90260(10)
_cell_measurement_reflns_used    20106
_cell_measurement_temperature    173(2)
_cell_volume                     8689.72(8)
_computing_cell_refinement       DENZO-SMN'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38859
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.725
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2236
_refine_ls_number_reflns         38859
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.784
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          2.974
_refine_ls_shift/su_mean         0.120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                32346
_reflns_number_total             38859
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103725
_cod_data_source_file            b303172a.txt
_cod_data_source_block           ann09_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7113433