Switching and Extension of a [c2]Daisy-Chain Dimer Polymer
Paul G. Clark; Michael W. Day; Robert H. Grubbs; Journal of the American Chemical Society 131 (2009) 13631–13633; doi:10.1021/ja905924u

data_4105083
_publ_section_title
;
 Switching and Extension of a [c2]Daisy-Chain Dimer Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13631
_journal_page_last               13633
_journal_paper_doi               10.1021/ja905924u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C51 H71 N O11'
_chemical_formula_sum            'C51 H71 N O11'
_chemical_formula_weight         874.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.734(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.5892(12)
_cell_length_b                   15.3988(6)
_cell_length_c                   28.4571(10)
_cell_measurement_reflns_used    5815
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      60.52
_cell_measurement_theta_min      3.30
_cell_volume                     11736.0(9)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      325(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 17 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81248
_diffrn_reflns_theta_full        68.64
_diffrn_reflns_theta_max         68.64
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      2.811
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                5289
_reflns_number_total             9453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905924u_si_001.cif
_cod_data_source_block           pgc05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Sigma' changed to 'sigma'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_original_cell_volume        11736.0(8)
_cod_database_code               4105083