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_4114771
_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            'C72 H88 N4 O4'
_chemical_formula_weight         1073.46
_chemical_name_systematic
4,7-bis(4'dihexylaminostyryl)-12,15-di-4''nitrostyryl[2.2]paracyclophane
_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
_cell_angle_alpha                101.804(6)
_cell_angle_beta                 97.221(6)
_cell_angle_gamma                96.463(7)
_cell_formula_units_Z            2
_cell_length_a                   10.201(3)
_cell_length_b                   12.508(4)
_cell_length_c                   24.779(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3039.0(16)
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25164
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1160
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.654
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10601
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.718
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_obs          0.0759
_refine_ls_shift/esd_max         -0.738
_refine_ls_shift/esd_mean        0.017
_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         0.1859
_refine_ls_wR_factor_obs         0.1619
_reflns_number_observed          3737
_reflns_number_total             10609
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0121383_4.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        3039.1(17)
_cod_database_code               4114771