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_4114769
_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
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_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            'C46 H68 N2'
_chemical_formula_weight         649.02
_chemical_name_systematic        1,4-bis(4'-dihexylaminostyryl)benzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.5030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4743(14)
_cell_length_b                   11.6272(7)
_cell_length_c                   31.793(2)
_cell_measurement_temperature    293(2)
_cell_volume                     7965.7(9)
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            68508
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             2864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.832
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.411
_refine_ls_shift/esd_mean        0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1323
_refine_ls_wR_factor_obs         0.1000
_reflns_number_observed          6172
_reflns_number_total             14013
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0121383_2.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^)+(0.0611P)^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^)+(0.0611P)^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 
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_cod_database_code               4114769