Novel cavitands containing electrochemically active 4,4′-bipyridinium subunits
Peinador, Carlos; Román, Esteban; Kaifer, Angel E.; Abboud, Khalil; Chemical Communications  (1999) 1887–; doi:10.1039/a903164b

data_7115184
_publ_section_title
;
 Novel cavitands containing electrochemically active
 4,4&#x2032;-bipyridinium subunits
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1887
_journal_paper_doi               10.1039/a903164b
_journal_year                    1999
_chemical_formula_sum            'C104 H112 F24 N8 O12 P4'
_chemical_formula_weight         2245.88
_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                67.629(1)
_cell_angle_beta                 67.447(1)
_cell_angle_gamma                78.767(1)
_cell_formula_units_Z            2
_cell_length_a                   17.9704(9)
_cell_length_b                   18.3237(9)
_cell_length_c                   19.771(1)
_cell_measurement_temperature    173(2)
_cell_volume                     5550.8(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39952
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0035(4)
_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   1.295
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1688
_refine_ls_number_reflns         14505
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.252
_refine_ls_shift/su_mean         0.029
_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          0.2058
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                7814
_reflns_number_total             14505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903164b.txt
_cod_data_source_block           kaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5550.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115184