Conducting Polymers Incorporating Tungsten-Capped Calixarenes
Arkadi Vigalok; Zhengguo Zhu; Timothy M. Swager; Journal of the American Chemical Society 123 (2001) 7917–7918; doi:10.1021/ja0160142

data_4115648
_publ_section_title
;
 Conducting Polymers Incorporating Tungsten-Capped Calixarenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7917
_journal_page_last               7918
_journal_paper_doi               10.1021/ja0160142
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C78 H70 Cl12 I2 O6 W'
_chemical_formula_weight         1966.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 92.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.574(4)
_cell_length_b                   10.2177(15)
_cell_length_c                   28.363(7)
_cell_measurement_temperature    183(2)
_cell_volume                     7693(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11000
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          .04
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                2420
_reflns_number_total             3576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0160142_s2.cif
_cod_data_source_block           01016a
_cod_database_code               4115648