4,4'-Azoxydianisole at 203 K
Chebli, C.; Brisse, F.; Acta Crystallographica Section C 51 (1995) 1164–1167; doi:10.1107/S0108270194012023

data_2003545
_publ_section_title
;
 4,4'-Azoxydianisole at 203 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1164
_journal_page_last               1167
_journal_paper_doi               10.1107/S0108270194012023
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H14 N2 O3'
_chemical_formula_sum            'C14 H14 N2 O3'
_chemical_formula_weight         258.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;Cromer & Mann (1968) for C, N, O and Stewart, Davidson & Simpson
for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 113.28(12)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.9822(22)
_cell_length_b                   8.0799(16)
_cell_length_c                   15.449(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     1259.3(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9667
_diffrn_reflns_theta_max         70.0
_diffrn_standards_decay_%        <=1.2
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      1.291
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.68
_refine_ls_number_parameters     301
_refine_ls_number_reflns         1941
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1941
_reflns_number_total             2384
_reflns_observed_criterion       I>=2.0\s(I)
_cod_data_source_file            fg1010.cif
_cod_data_source_block           fg1010a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0001F^2^]'
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^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1259.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003545