Conformational and coordination properties of a peptide containing the novel α,α-bis(2-pyridyl)glycine amino acidElectronic supplementary information (ESI) available: Figs. 1S, 2S. See http://www.rsc.org/suppdata/dt/b2/b209199b/
Di Costanzo, Luigi; Geremia, Silvano; Randaccio, Lucio; Ichino, Tomoyuki; Yanagihara, Ryoji; Yamada, Takashi; Marasco, Daniela; Lombardi, Angela; Pavone, Vincenzo; Dalton Transactions  (2003) 787–; doi:10.1039/b209199b

data_7031170
_publ_section_title
;
 Conformational and coordination properties of a peptide containing the
 novel \a,\a-bis(2-pyridyl)glycine amino acidElectronic supplementary
 information (ESI) available: Figs. 1S, 2S. See
 http://www.rsc.org/suppdata/dt/b2/b209199b/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              787
_journal_paper_doi               10.1039/b209199b
_journal_year                    2003
_chemical_formula_sum            'C29 H33 N5 O6'
_chemical_formula_weight         547.60
_chemical_name_common            Z-Aib-2Dpy-Aib-OCH33
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.634(3)
_cell_length_b                   18.948(3)
_cell_length_c                   13.398(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2945.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Kad 4 (Enraf-Nonius)'
_diffrn_measurement_method       'omega-2teta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  'not applied'
_exptl_absorpt_correction_T_min  'not applied'
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod-shaped crystal'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0066(7)
_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   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.3121P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                2680
_reflns_number_total             5775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209199b.txt
_cod_data_source_block           Z-Aib-2Dpy-Aib-OCH3
_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      P21/n
_cod_database_code               7031170