Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals
Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013477

data_2108558
_publ_section_title
;
 Comparison of the crystal structures and physicochemical properties of
 novel resveratrol cocrystals
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013477
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C14 H12 O3, 2(C12 H10 N2)'
_chemical_formula_sum            'C38 H32 N4 O3'
_chemical_formula_weight         592.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                72.697(4)
_cell_angle_beta                 72.681(5)
_cell_angle_gamma                67.465(6)
_cell_formula_units_Z            2
_cell_length_a                   9.718(3)
_cell_length_b                   12.072(4)
_cell_length_c                   15.426(5)
_cell_measurement_reflns_used    2497
_cell_measurement_temperature    220
_cell_measurement_theta_max      25.106
_cell_measurement_theta_min      2.463
_cell_volume                     1560.9(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220.0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10193
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.414
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) 
was 0.0681 before and 0.0473 after correction. The Ratio of minimum to 
maximum transmission is 0.8095. The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3196
_reflns_number_total             5357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5030sup1.cif
_cod_data_source_block           RSV-2DPE-FormII
_cod_original_cell_volume        1560.9(8)
_cod_database_code               2108558
_cod_database_fobs_code          2108558
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17-C20
 1.474 with sigma of 0.02
 C21-C22
 1.474 with sigma of 0.02
 C20-C21
 1.25 with sigma of 0.02
 O1-H1 = O2-H2 = O3-H3
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
4. Others
 Fixed Sof: C20(0.6) H20(0.6) C21(0.6) H21(0.6) C1AA(0.4) H1AA(0.4) C0AA(0.4)
 H0AA(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C32(H32), C28(H28), C8(H8), C14(H14), C7(H7), C5(H5), C10(H10),
 C34(H34), C12(H12), C3(H3A), C36(H36), C2(H2A), C31(H31), C30(H30), C27(H27),
 C37(H37), C38(H38), C23(H23), C24(H24), C33(H33), C25(H25), C26(H26), C15(H15),
  C19(H19), C16(H16), C18(H18), C20(H20), C21(H21), C1AA(H1AA), C0AA(H0AA)
;
_olex2_submission_special_instructions 'No special instructions were received'