Foldamers with unusual structural architecture from spirobi(indane) building blocks.
Kendhale, Amol M; Gonnade, Rajesh; Rajamohanan, Pattuparambil R; Hofmann, Hans-Jörg; Sanjayan, Gangadhar J; Chemical communications (Cambridge, England)  (2008) 2541–2543; doi:10.1039/b800825f

data_7103148
_publ_section_title
;
 Foldamers with unusual structural architecture from spirobi(indane)
 building blocks.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2541
_journal_page_last               2543
_journal_paper_doi               10.1039/b800825f
_journal_year                    2008
_chemical_formula_moiety         'C80.52 H98.04 F3 N4 O10'
_chemical_formula_sum            'C80.52 H98.04 F3 N4 O10'
_chemical_formula_weight         1338.78
_chemical_name_systematic
;
?
;
_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                85.319(7)
_cell_angle_beta                 80.280(7)
_cell_angle_gamma                84.741(7)
_cell_formula_units_Z            2
_cell_length_a                   10.861(4)
_cell_length_b                   18.959(7)
_cell_length_c                   23.398(9)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      2.12
_cell_volume                     4718(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and 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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1438.6
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         16471
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.2679
_refine_ls_R_factor_gt           0.1546
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3704
_refine_ls_wR_factor_ref         0.4358
_reflns_number_gt                6779
_reflns_number_total             16471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800825f.txt
_cod_data_source_block           amolzmf
_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_database_code               7103148