Peptidines: glycine-amidine-based oligomers for solution- and solid-phase synthesis
Vastl, Julian; Kartika, Rendy; Park, Kichul; Cho, Art E.; Spiegel, David A.; Chem. Sci. 7 (2016) 3317–; doi:10.1039/C5SC03882K

data_1542447
_publ_section_title
;
 Peptidines: glycine-amidine-based oligomers for solution- and solid-phase
 synthesis
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3317
_journal_paper_doi               10.1039/C5SC03882K
_journal_volume                  7
_journal_year                    2016
_chemical_compound_source        None
_chemical_formula_moiety         'C49 H59 N7 O6 S3, H1 Cl1'
_chemical_formula_sum            'C49 H60 Cl N7 O6 S3'
_chemical_formula_weight         974.67
_chemical_melting_point          ?
_chemical_name_common            28
_chemical_name_systematic        'Peptidine 28'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.227(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9375(2)
_cell_length_b                   11.6146(2)
_cell_length_c                   32.205(2)
_cell_measurement_reflns_used    18751
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.2
_cell_measurement_theta_min      2.8
_cell_volume                     4826.1(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            68998
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexanes, Dichloromethane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00144(18)
_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   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                5884
_reflns_number_total             8226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03882k2.cif
_cod_data_source_block           12068
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542447.cif.
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_cod_original_cell_volume        4826.0(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1542447