Synthesis, Characterization, and Spectroscopy of 4,7,12,15-[2.2]Paracyclophane Containing Donor and Acceptor Groups: Impact of Substitution Patterns on Through-Space Charge Transfer
Glenn P. Bartholomew; Guillermo C. Bazan; Journal of the American Chemical Society 124 (2002) 5183–5196; doi:10.1021/ja0121383

data_4114770
_publ_section_title
;
 Synthesis, Characterization, and Spectroscopy of
 4,7,12,15-[2.2]Paracyclophane Containing Donor and Acceptor Groups:
 Impact of Substitution Patterns on Through-Space Charge Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5183
_journal_page_last               5196
_journal_paper_doi               10.1021/ja0121383
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C96 H140 N4'
_chemical_formula_weight         1350.12
_chemical_name_systematic
4,7,12,15-tetra(4'-dihexylaminostyryl)[2.2]paracyclophane
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 131.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.858(3)
_cell_length_b                   16.2284(13)
_cell_length_c                   21.780(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8483.1(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28312
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.060
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             2976
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.343
_refine_ls_goodness_of_fit_obs   3.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.474
_refine_ls_restrained_S_obs      3.060
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_obs          0.1037
_refine_ls_shift/esd_max         -0.423
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2678
_refine_ls_wR_factor_obs         0.2375
_reflns_number_observed          2898
_reflns_number_total             5204
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0121383_3.cif
_cod_data_source_block           datam
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8483.1(12)
_cod_database_code               4114770