<i>trans</i>-2,2'-Dichloro-4,4'-dimethylazobenzene
Crispini, Alessandra; Ghedini, Mauro; Pucci, Daniela; Acta Crystallographica Section C 54 (1998) 1869–1871; doi:10.1107/S0108270198008798

data_2007982
_publ_section_title
;
 <i>trans</i>-2,2'-Dichloro-4,4'-dimethylazobenzene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1869
_journal_page_last               1871
_journal_paper_doi               10.1107/S0108270198008798
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H12 Cl2 N2'
_chemical_formula_sum            'C14 H12 Cl2 N2'
_chemical_formula_weight         279.16
_chemical_name_systematic        trans-2,2'-dichloro-4,4'-dimethylazobenzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.94(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.103(4)
_cell_length_b                   5.686(3)
_cell_length_c                   14.270(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      7.7
_cell_volume                     653.9(6)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1990a)'
_computing_data_reduction        'SHELXTL-Plus, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2349
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_time  98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    none
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    'H atoms riding, with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1174
_refine_ls_wR_factor_obs         0.1119
_reflns_number_observed          957
_reflns_number_total             1162
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1372.cif
_cod_data_source_block           1
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1607P] 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^)+(0.0685P)^2^+0.1607P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007982
_cod_database_fobs_code          2007982