Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction
Harada, J.; Ogawa, K.; Tomoda, S.; Acta Crystallographica Section B 53 (1997) 662–672; doi:10.1107/S0108768197002772

data_2101895
_publ_section_title
;
 Molecular Motion and Conformational Interconversion of Azobenzenes in
 Crystals as Studied by X-ray Diffraction
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              662
_journal_page_last               672
_journal_paper_doi               10.1107/S0108768197002772
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C14 H14 N2'
_chemical_formula_sum            'C14 H14 N2'
_chemical_formula_weight         210.28
_chemical_melting_point          325
_chemical_name_systematic        '       (E)-3,3'-dimethylazobenzene'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.652(2)
_cell_length_b                   13.820(2)
_cell_length_c                   7.241(2)
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_cell_measurement_temperature    90
_cell_measurement_theta_max      14.9
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_computing_data_collection
;
Rigaku AFC6A, MSC/AFC Diffractometer Control Software
;
_computing_data_reduction
;      DIFDAT_ADDREF_SORTRF (Xtal: Stewart, Merom, Holden, Doherty, Hall
                                   Maslen, Spadaccini & Davenport)
;
_computing_molecular_graphics
'      ORTEP (Xtal: Davenport, Hall & Dreissig)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   none
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_exptl_crystal_description       rectangular
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_refine_ls_R_factor_obs          .0464
_refine_ls_shift/esd_max         -.004
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1377
_refine_ls_wR_factor_obs         .1148
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            oa0007.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0792P)^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^)+(0.0792P)^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        1166.1(4)
_cod_database_code               2101895
_cod_database_fobs_code          2101895