Novel co-crystals of the nutraceutical sinapic acid
Sinha, A. S.; Rao Khandavilli, U. B.; O'Connor, E. L.; Deadman, B. J.; Maguire, A. R.; Lawrence, S. E.; CrystEngComm 17 (2015) 4832–; doi:10.1039/C5CE00777A

data_1520122
_publ_section_title
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 Novel co-crystals of the nutraceutical sinapic acid
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_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4832
_journal_paper_doi               10.1039/C5CE00777A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C11 H12 O5, C7 H10 N2 O S, 2(C2 H3 N)'
_chemical_formula_sum            'C22 H28 N4 O6 S'
_chemical_formula_weight         476.54
_chemical_name_common
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 Sinapic Acid + 6-Propyl-2-thiouracil . 2 Acetonitrile
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
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2015-04-21 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
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_cell_angle_alpha                98.535(3)
_cell_angle_beta                 94.470(3)
_cell_angle_gamma                104.130(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4520(6)
_cell_length_b                   10.6050(10)
_cell_length_c                   14.9134(13)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.23
_cell_volume                     1272.82(19)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.12.3.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Mercury 3.0 (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       '\f & \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  0.0769
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15832
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'Clear colourless'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.397
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                2886
_reflns_number_total             4437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00777a2.cif
_cod_data_source_block           SA.PTU.2MeCN_Room_Temp
_cod_depositor_comments
;Adding full bibliography for 1520118--1520122.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               1520122