Novel foldamer structural architecture from cofacial aromatic building blocks.
Prabhakaran, Panchami; Puranik, Vedavati G; Chandran, Jima N; Rajamohanan, Pattuparampil R; Hofmann, Hans-Jörg; Sanjayan, Gangadhar J; Chemical communications (Cambridge, England) 34 (2009) 3446–3448; doi:10.1039/b822113h

data_7104510
_publ_section_title
;
 Novel foldamer structural architecture from cofacial aromatic building
 blocks.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3446
_journal_page_last               3448
_journal_paper_doi               10.1039/b822113h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '(C46 H46 N6 O8) 0.5(CH2Cl2) 0.25(H2O)'
_chemical_formula_sum            'C46.5 H47.5 Cl N6 O8.25'
_chemical_formula_weight         855.86
_chemical_name_common            'aromaic amide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.767(7)
_cell_angle_beta                 109.0280(10)
_cell_angle_gamma                105.108(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0667(8)
_cell_length_b                   14.5063(10)
_cell_length_c                   15.0905(10)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.554
_cell_measurement_theta_min      2.197
_cell_volume                     2385.0(3)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega 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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             907
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1274P)^2^+0.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                3956
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822113h.txt
_cod_data_source_block           arppy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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
_cod_original_formula_sum        'C46.50 H47.50 Cl N6 O8.25'
_cod_database_code               7104510