Bifunctional [c2]Daisy-Chains and Their Incorporation into Mechanically Interlocked Polymers
Erin N. Guidry; Jean Li; J. Fraser Stoddart; Robert H. Grubbs; Journal of the American Chemical Society 129 (2007) 8944–8945; doi:10.1021/ja0725100

data_4109713
_publ_section_title
;
 Bifunctional [c2]Daisy-Chains and Their Incorporation into Mechanically
 Interlocked Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8944
_journal_page_last               8945
_journal_paper_doi               10.1021/ja0725100
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C32 H47 N O8, F6 P'
_chemical_formula_sum            'C32 H47 F6 N O8 P'
_chemical_formula_weight         718.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_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                88.5930(10)
_cell_angle_beta                 79.9180(10)
_cell_angle_gamma                72.7780(10)
_cell_formula_units_Z            8
_cell_length_a                   14.0429(5)
_cell_length_b                   18.2532(6)
_cell_length_c                   29.4389(9)
_cell_measurement_reflns_used    18425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.19
_cell_volume                     7093.4(4)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77684
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.9340
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      0
_exptl_crystal_description       Triangular
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.613
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         13265
_refine_ls_number_restraints     2326
_refine_ls_restrained_S_all      2.434
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3472
_refine_ls_wR_factor_ref         0.3760
_reflns_number_gt                8696
_reflns_number_total             13265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0725100si20070410_112753.cif
_cod_data_source_block           eng02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4109713