Drug-nutrient cocrystallization-driven strategy towards self-assembly of milrinone and ferulic acid provides an exemplification in perfecting in vitro/vivo characteristics of anti-heart failure drugs
Liu, Lu; Yu, Yue-Ming; Yu, Yu; Bu, Fan-Zhi; Wu, Zhi-Yong; Yan, Cui-Wei; Li, Yan-Tuan; New Journal of Chemistry 46 (2022) 10357–10367; doi:10.1039/D2NJ01509A

data_7061480
_publ_section_title
;
 Drug-nutrient cocrystallization-driven strategy towards self-assembly of
 milrinone and ferulic acid provides an exemplification in perfecting in
 vitro/vivo characteristics of anti-heart failure drugs
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10357
_journal_page_last               10367
_journal_paper_doi               10.1039/D2NJ01509A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C12 H9 N3 O, C10 H10 O4'
_chemical_formula_sum            'C22 H19 N3 O5'
_chemical_formula_weight         405.413
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2022-04-25
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9431(16)
_cell_length_b                   7.3296(7)
_cell_length_c                   16.3123(15)
_cell_measurement_reflns_used    29779
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.586
_cell_measurement_theta_min      3.046
_cell_volume                     1934.8(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, G. M., 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29779
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        24.9975
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       massive
_exptl_crystal_F_000             848.613
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6962
_refine_diff_density_max         0.3964
_refine_diff_density_min         -0.3481
_refine_diff_density_rms         0.0894
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.6885
_refine_ls_extinction_coef       0.0051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.0779
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.0724
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2174
_reflns_number_total             3394
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj01509a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7061480.cif.'
_cod_database_code               7061480
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 O2, O3, C13, H3a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, N1, C1, H1, H3a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'