Nutraceutical cocrystals: utilizing pterostilbene as a cocrystal former
Schultheiss, Nate; Bethune, Sarah; Henck, Jan-Olav; CrystEngComm 12 (2010) 2436–; doi:10.1039/c002045a

data_7212584
_publ_section_title
;
 Nutraceutical cocrystals: utilizing pterostilbene as a cocrystal former
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2436
_journal_paper_doi               10.1039/c002045a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
;
(C16 H16 O3) (C8 H10 N4 O2)
;
_chemical_formula_sum            'C24 H26 N4 O5'
_chemical_formula_weight         450.49
_chemical_name_systematic
;
204542
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.225(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.424(2)
_cell_length_b                   26.809(4)
_cell_length_c                   18.546(2)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      2.21
_cell_volume                     8663.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99700
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         0.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         28191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                16287
_reflns_number_total             28191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002045a.txt
_cod_data_source_block           204542
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8663.1(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7212584