Formation of gold-like metal-lustrous inclusion crystals from 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole host and an electron-donating aromatic guest
Ogura, Katsuyuki; Zhao, Rui; Mizuoka, Takashi; Akazome, Motohiro; Matsumoto, Shoji; Organic & Biomolecular Chemistry 1 (2003) 3845–; doi:10.1039/b302689b

data_7151423
_publ_section_title
;
 Formation of gold-like metal-lustrous inclusion crystals from
 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole host and an
 electron-donating aromatic guest
;
_journal_issue                   21
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3845
_journal_paper_doi               10.1039/b302689b
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C64 H32 N14 S4'
_chemical_formula_weight         1125.31
_chemical_name_common
;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p-
xylene complex
;
_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_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.00
_cell_angle_beta                 124.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.935(3)
_cell_length_b                   27.547(10)
_cell_length_c                   12.211(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      27.27
_cell_volume                     2740(3)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay etal., 1999)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00650
_diffrn_orient_matrix_UB_12      0.02211
_diffrn_orient_matrix_UB_13      -0.07762
_diffrn_orient_matrix_UB_21      0.08193
_diffrn_orient_matrix_UB_22      0.01519
_diffrn_orient_matrix_UB_23      0.06354
_diffrn_orient_matrix_UB_31      0.05676
_diffrn_orient_matrix_UB_32      -0.02446
_diffrn_orient_matrix_UB_33      -0.03076
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10612
_diffrn_reflns_theta_full        70.09
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.05
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Gold-like
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1156
_exptl_crystal_preparation       'crystallized from p-xylene'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.516
_refine_ls_goodness_of_fit_gt    0.978
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
;
w = 1 / ( s^2^(Fo^2^) + 0.24000 * Fo^2^)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.153
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.134
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         2.62
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -14
_reflns_number_gt                3076
_reflns_number_total             5514
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b302689b.txt
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2740.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7151423