Azobenzene derivatives with a long alkyl chain and aminoxyls
Fujino, Masahiro; Amano, Takamitsu; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Chemical Communications  (2004) 2310–2311; doi:10.1039/b408432b

data_7111396
_publ_section_title
;
 Azobenzene derivatives with a long alkyl chain and aminoxyls
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2310
_journal_page_last               2311
_journal_paper_doi               10.1039/b408432b
_journal_year                    2004
_chemical_formula_moiety         ' C32 H46 N3 O4 '
_chemical_formula_sum            'C32 H46 N3 O4'
_chemical_formula_weight         536.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.756(8)
_cell_angle_beta                 81.813(3)
_cell_angle_gamma                75.557(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6750(7)
_cell_length_b                   11.850(2)
_cell_length_c                   20.811(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1539.3(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows v1.06 (MSC, 1997-99)'
_computing_publication_material  'teXsan for Windows v1.06 (MSC, 1997-99)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2001)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       'Phi + Omega'
_diffrn_radiation_detector       'Quantum CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8022
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_refine_ls_number_reflns         1995
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_refine_ls_shift/su_max          0.000089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

21.7 13.5 19.2 11.3 2.06
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1370
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1995
_reflns_number_total             4337
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b408432bsup1.cif
_cod_data_source_block           azoc11p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        ' C32 H46 N3 O4 '
_cod_database_code               7111396