The 1:1 Complex Formed by 3-Picoline <i>N</i>-Oxide and <i>p</i>-Toluic Acid
Moreno-Fuquen, Rodolfo; De Almeida Santos, Regina Helena; Gambardella, Maria Teresa do Prado; Acta Crystallographica Section C 53 (1997) 1634–1635; doi:10.1107/S0108270197007890

data_2006666
_publ_section_title
;
 The 1:1 Complex Formed by 3-Picoline <i>N</i>-Oxide and
 <i>p</i>-Toluic Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1634
_journal_page_last               1635
_journal_paper_doi               10.1107/S0108270197007890
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H7 N O , C8 H8 O2'
_chemical_formula_sum            'C14 H15 N O3'
_chemical_formula_weight         245.27
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6819(9)
_cell_length_b                   7.2379(3)
_cell_length_c                   14.0407(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.16
_cell_measurement_theta_min      9.57
_cell_volume                     1298.07(15)
_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
_computing_publication_material  VAXSDP
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2740
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        1.13
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       transparent_prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.244
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.121
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    noref_except_HO2
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_obs          .0460
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0813P)^2^+0.2843P], P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1688
_refine_ls_wR_factor_obs         .1324
_reflns_number_observed          1844
_reflns_number_total             2629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1302.cif
_cod_data_source_block           molecule
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(Fo^2^) +
(0.0813P)^2^+0.2843P], 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^) + (0.0813P)^2^+0.2843P], 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        1298.11(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006666