Novel Crystal Structure, Cis-Trans Isomerization, and Host Property of Meta-Substituted Macrocyclic Azobenzenes with the Shortest Linkers
Yasuo Norikane; Kogorou Kitamoto; Nobuyuki Tamaoki; Journal of Organic Chemistry 68 (2003) 8291–8304; doi:10.1021/jo0341160

data_4022412
_publ_contact_author_address
;
Institute for Materials and Chemical Process
National Institute of Advanced Industrial Science and Technology
1-1 higashi tsukuba ibaraki Japan 305-8565
;
_publ_contact_author_email       n.tamaoki@aist.go.jp
_publ_contact_author_fax         ' +81-298-61-4673'
_publ_contact_author_name        ' Nobuyuki Tamaoki '
_publ_contact_author_phone       ' +81-298-61-4671'
_publ_section_title
;
 Novel Crystal Structure, Cis-Trans Isomerization,
 and Host Property of Meta-Substituted Macrocyclic
 Azobenzenes with the Shortest Linkers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8291
_journal_page_last               8304
_journal_paper_doi               10.1021/jo0341160
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C52 H40 N8, C H2 Cl2'
_chemical_formula_sum            'C53 H42 Cl2 N8'
_chemical_formula_weight         861.87
_chemical_melting_point          567.30(10)
_chemical_name_common
;
trans,trans,trans,trans-[1.1.1.1](3,3')-Azobenzenophane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.833(6)
_cell_length_b                   6.391(1)
_cell_length_c                   28.216(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    243.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      9.7
_cell_volume                     4489(1)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9349
_diffrn_measured_fraction_theta_max 0.9349
_diffrn_measurement_device_type  'Mac Science MXC18K diffractometer'
_diffrn_measurement_method       ' theta/2theta scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5312
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4033
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.0522
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                2712
_reflns_number_total             4830
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0341160si20030204_124526_5.cif
_cod_data_source_block           4(t,t,t,t)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '567.2-567.4 K' was changed to
'567.30(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C53 H42 Cl2 N8 '
_cod_database_code               4022412