<i>N,N</i>'-Bis(4-iodophenyl)diazene <i>N</i>-oxide
Krivokapić, Alexander; Wilson, Craig J.; Watkin, David J.; Anderson, Harry L.; Acta Crystallographica Section E 59 (2003) o1022–o1024; doi:10.1107/S1600536803013618

data_2202605
_publ_section_title
;
 <i>N,N</i>'-Bis(4-iodophenyl)diazene <i>N</i>-oxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1022
_journal_page_last               o1024
_journal_paper_doi               10.1107/S1600536803013618
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H8 I2 N2 O1'
_chemical_formula_moiety         'C12 H8 I2 N2 O1'
_chemical_formula_sum            'C12 H8 I2 N2 O'
_chemical_formula_weight         450.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2a 2'
_symmetry_space_group_name_H-M   'I 2 c b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.01190(10)
_cell_length_b                   7.2082(2)
_cell_length_c                   59.0233(18)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2557.77(11)
_computing_cell_refinement
;
DENZO and SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997--2001)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            2815
_diffrn_reflns_theta_full        26.250
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.380
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO and SCALEPACK; Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_description       plate
_exptl_crystal_F_000             1663.999
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.70
_refine_ls_abs_structure_details
'Flack & Bernadinelli (1999, 2000), 1226 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.46(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9842
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2681
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002613
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
W = q/[\s^2(F) + [P(1)p]^2 + P(2)p + P(4)+P(5)Sin\q]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1052
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2681
_reflns_number_total             2682
_reflns_threshold_expression     I>-10.00u(I)
_cod_data_source_file            dn6079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C12 H8 I2 N2 O1'
_cod_database_code               2202605
_cod_database_fobs_code          2202605