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_2108560
_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         '2(C14 H12 O3), 3(C12 H10 N2), C3 H6 O'
_chemical_formula_sum            'C67 H60 N6 O7'
_chemical_formula_weight         1061.21
_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                114.901(6)
_cell_angle_beta                 92.443(7)
_cell_angle_gamma                111.284(6)
_cell_formula_units_Z            2
_cell_length_a                   12.215(3)
_cell_length_b                   15.890(4)
_cell_length_c                   17.769(5)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    220
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.32
_cell_volume                     2835.9(13)
_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 0.988
_diffrn_measured_fraction_theta_max 0.987
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22595
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.488
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) 
was 0.0714 before and 0.0518 after correction. The Ratio of minimum to 
maximum transmission is 0.8675. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         10635
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5391
_reflns_number_total             10635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5030sup1.cif
_cod_data_source_block           RSV-1.5DPE-0.5ACE
_cod_original_cell_volume        2835.8(13)
_cod_database_code               2108560
_cod_database_fobs_code          2108560
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H0AA-H30
 2.4 with sigma of 0.02
 O6-H6 = O5-H5 = O2-H2 = O3-H3 = O1-H1
 0.84 with sigma of 0.02
 O4-H4
 0.84 with sigma of 0.02
 C1AA-C0AA \\sim C35-C34
 with sigma of 0.02
3. Rigid bond restraints
 C31, C34
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C35, C36
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: C35(0.75) H35(0.75) C34(0.75) H34(0.75) C0AA(0.25) H0AA(0.25)
 C1AA(0.25) H1AA(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26), C24(H24), C58(H58), C59(H59), C22(H22), C14(H14),
 C54(H54), C12(H12), C10(H10), C21(H21), C46(H46), C49(H49), C47(H47), C53(H53),
  C44(H44), C17(H17), C8(H8), C56(H56), C3(H3A), C2(H2A), C41(H41), C57(H57),
 C45(H45), C51(H51), C50(H50), C61(H61), C64(H64), C5(H5A), C52(H52), C6(H6A),
 C62(H62), C42(H42), C40(H40), C39(H39), C7(H7), C16(H16), C38(H38), C19(H19),
 C63(H63), C33(H33), C37(H37), C20(H20), C32(H32), C30(H30), C35(H35), C29(H29),
  C34(H34), C0AA(H0AA), C1AA(H1AA)
6.b Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'