The 1:1 Complex Formed by 2-Picoline <i>N</i>-Oxide and 3-Chlorobenzoic Acid
Moreno-Fuquen, Rodolfo; Grajales-Tamayo, Mario; Gambardella, Maria Teresa do Prado; Acta Crystallographica Section C 53 (1997) 1635–1637; doi:10.1107/S0108270197007130

data_2006648
_publ_contact_author
;
    Dr Rodolfo Moreno-Fuquen
    Depto. Qu\'imica - Universidad del Valle
    Apartado 25360, Cali, Valle
    Colombia
;
_publ_section_title
;
 The 1:1 Complex Formed by 2-Picoline <i>N</i>-Oxide and
 3-Chlorobenzoic Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1635
_journal_page_last               1637
_journal_paper_doi               10.1107/S0108270197007130
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H7 N O , C7 H5 Cl O2'
_chemical_formula_sum            'C13 H12 Cl N O3'
_chemical_formula_weight         265.69
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_type_scat_source
;
 International Tables for X-ray Crystallography Vol. IV (1974,  Tables 2.2.A)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9241(3)
_cell_length_b                   13.0404(8)
_cell_length_c                   12.4181(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.49
_cell_measurement_theta_min      10.92
_cell_volume                     634.98(7)
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1471
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0.74
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.30
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'Transparent prisms'
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.115
_refine_ls_extinction_coef       0.058(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    'noref except HO2 ref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.006
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_obs          .0293
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         .1057
_reflns_number_observed          1352
_reflns_number_total             1471
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            bs1020.cif
_cod_data_source_block           default
_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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_sg_symbol_H-M      'P n'
_cod_original_formula_sum        'C13 H12 N O3 Cl'
_cod_database_code               2006648