A 1:2 co-crystal of isonicotinamide and propionic acid
Iain D.H. Oswald; W. D. Sam Motherwell; Simon Parsons; Acta Crystallographica Section E 60 (2004) o2380–o2383; doi:10.1107/S1600536804028776

data_2204831
_publ_section_title
;
 A 1:2 co-crystal of isonicotinamide and propionic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2380
_journal_page_last               o2383
_journal_paper_doi               10.1107/S1600536804028776
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H6 N2 O, 2C3 H6 O2'
_chemical_formula_moiety         'C6 H6 N2 O, 2C3 H6 O2'
_chemical_formula_sum            'C12 H18 N2 O5'
_chemical_formula_weight         270.28
_chemical_name_common            'Isonicotinamide--propionic acid (1:2)'
_chemical_name_systematic
;
Isonicotinamide--propionic acid (1:2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.203(6)
_cell_angle_beta                 90.140(6)
_cell_angle_gamma                102.247(6)
_cell_formula_units_Z            4
_cell_length_a                   10.038(3)
_cell_length_b                   11.559(4)
_cell_length_c                   12.740(4)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.6
_cell_volume                     1404.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL, MERCURY (Taylor & Macrae, 2001) and DIAMOND (Crystal Impact, 2004)
;
_computing_publication_material
;
SHELXTL, EnCIFer (Allen et al., 2004) and PLATON (Spek, 2004),
as incorported in WinGX (Farrugia, 1999).
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.092
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12519
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         28.9
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lath
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.174
_refine_ls_R_factor_gt           0.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.3798P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.198
_reflns_number_gt                3362
_reflns_number_total             6498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6228.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        1404.5(8)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2204831
_cod_database_fobs_code          2204831