A 1:1 cocrystal of baicalein with nicotinamide
Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa; Acta Crystallographica Section C 68 (2012) o262–o265; doi:10.1107/S0108270112024456

data_2018531
_publ_section_title
;
 A 1:1 cocrystal of baicalein with nicotinamide
;
_journal_coeditor_code           FG3251
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o262
_journal_page_last               o265
_journal_paper_doi               10.1107/S0108270112024456
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H6 N2 , C15 H10 O5'
_chemical_formula_moiety         'C6 H6 N2, C15 H10 O5'
_chemical_formula_sum            'C21 H16 N2 O6'
_chemical_formula_weight         392.36
_chemical_name_common
;
baicalein--nicotinamide (1/1)
;
_chemical_name_systematic
;
pyridine-3-carboxamide--5,6,7-trihydroxy-2-phenyl-4<i>H</i>-chromen-4-one
(1/1)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                84.38(3)
_cell_angle_beta                 82.29(3)
_cell_angle_gamma                79.83(3)
_cell_formula_units_Z            2
_cell_length_a                   5.248(2)
_cell_length_b                   11.422(3)
_cell_length_c                   14.952(4)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.17
_cell_volume                     871.7(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Kuma KM-4-CCD \k-geometry diffractometer with a Sapphire2 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11110
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0899P)^2^+0.1803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                2076
_reflns_number_total             3432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3251.cif
_cod_data_source_block           I
_cod_database_code               2018531
_cod_database_fobs_code          2018531