Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule
Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu; Faraday Discussions 143 (2009) 205–; doi:10.1039/b900684b

data_1515945
_publ_section_title
;
 Recognition of sequence-information in synthetic copolymer chains by a
 conformationally-constrained tweezer molecule
;
_journal_name_full               'Faraday Discussions'
_journal_page_first              205
_journal_paper_doi               10.1039/b900684b
_journal_volume                  143
_journal_year                    2009
_chemical_formula_sum            'C74 H39 F6 N3 O8'
_chemical_formula_weight         1212.08
_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                81.728(4)
_cell_angle_beta                 89.451(4)
_cell_angle_gamma                73.073(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7436(5)
_cell_length_b                   15.0043(9)
_cell_length_c                   25.7202(12)
_cell_measurement_temperature    150(2)
_cell_volume                     3922.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18199
_diffrn_reflns_theta_full        51.36
_diffrn_reflns_theta_max         51.36
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         8289
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_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          0.3306
_refine_ls_wR_factor_ref         0.3530
_reflns_number_gt                5028
_reflns_number_total             8289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900684b.txt
_cod_data_source_block           '[11+12]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3922.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C74 H39 F6 N3 O8'
_cod_database_code               1515945