1:1 Complex Formed by 2-Picoline <i>N</i>-Oxide and 4-Nitrophenol
Moreno-Fuquen, R.; do Gambardella, M. T.; de Santos, R. H.; Acta Crystallographica Section C 52 (1996) 1745–1747; doi:10.1107/S0108270196000066

data_2005080
_publ_contact_author
;
    Dr Rodolfo Moreno-Fuquen
    Depto. Qu\'imica - Universidad del Valle
    Apartado 25360, Cali, Valle
    Colombia
;
_publ_section_title
;
 1:1 Complex Formed by 2-Picoline <i>N</i>-Oxide and 4-Nitrophenol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1745
_journal_page_last               1747
_journal_paper_doi               10.1107/S0108270196000066
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H7 N O, C6 H5 N O3'
_chemical_formula_sum            'C12 H12 N2 O4'
_chemical_formula_weight         248.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source
;
 International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2.A)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9215(10)
_cell_length_b                   9.540(2)
_cell_length_c                   11.9604(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      10.13
_cell_volume                     1190.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'VAXSDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  VAXSDP
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2365
_diffrn_reflns_theta_max         34.21
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        1.37
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Transparent prisms'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.232
_refine_ls_extinction_coef       0.0251(19)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   3.302
_refine_ls_goodness_of_fit_obs   3.934
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.302
_refine_ls_restrained_S_obs      3.934
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_obs          0.055
_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^)+(0.0092P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_obs         0.107
_reflns_number_observed          1476
_reflns_number_total             2273
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            bk1163.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0092P)^2^] 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^)+(0.0092P)^2^]
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        1190.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005080