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_2108556
_publ_section_title
;
 Comparison of the crystal structures and physicochemical properties of
 novel resveratrol cocrystals
;
_journal_coeditor_code           AW5030SUP1
_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         '2(C14 H12 O3), 3(C12 H12 N2)'
_chemical_formula_sum            'C64 H60 N6 O6'
_chemical_formula_weight         1009.18
_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     direct
_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                104.203(2)
_cell_angle_beta                 90.628(3)
_cell_angle_gamma                91.751(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0448(11)
_cell_length_b                   9.9408(14)
_cell_length_c                   17.371(3)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    220
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.42
_cell_volume                     1345.9(4)
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12275
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         1.209
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) 
was 0.0635 before and 0.0445 after correction. The Ratio of minimum to 
maximum transmission is 0.9052. The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+0.2781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4129
_reflns_number_total             6094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5030sup1.cif
_cod_data_source_block           RSV-1.5BPE
_cod_original_cell_volume        1345.9(3)
_cod_database_code               2108556
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C16A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C15A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H18A(0.5) H18(0.5) H21C(0.5) H21D(0.5) H21A(0.5) H21B(0.5)
 C17A(0.5) C20A(0.5) H20A(0.5) H20B(0.5) C15A(0.5) H15A(0.5) C16A(0.5)
 H16A(0.5) C16B(0.5) H16B(0.5) C15B(0.5) H15B(0.5) C20B(0.5) H20C(0.5)
 H20D(0.5) C17B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C21(H21C,H21D), C21(H21A,H21B), C20A(H20A,H20B), C20B(H20C,
 H20D)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C8(H8), C7(H7), C14(H14), C6(H6), C5(H5), C3(H3A),
 C2(H2A), C27(H27), C28(H28), C24(H24), C23(H23), C31(H31), C30(H30), C18(H18A),
  C18(H18), C25(H25), C19(H19), C26(H26), C15A(H15A), C16A(H16A), C16B(H16B),
 C15B(H15B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2108556