Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates
Barbas, Rafael; Prohens, Rafel; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio; CrystEngComm 20 (2018) 4526–; doi:10.1039/C8CE00567B

data_7230997
_publ_section_title
;
 Hydrogen bonding versus \p-interactions: their key competition in
 sildenafil solvates
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4526
_journal_paper_doi               10.1039/C8CE00567B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C22 H30 N6 O4 S), C7 H8 O'
_chemical_formula_sum            'C51 H68 N12 O9 S2'
_chemical_formula_weight         1057.29
_chemical_name_systematic        'Sildenafil anisole solvate'
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8822(7)
_cell_length_b                   14.2697(7)
_cell_length_c                   12.8142(6)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.85
_cell_volume                     2610.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'XT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.018
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
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_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0874P)^2^+4.4294P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6939
_reflns_number_total             8010
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_023ub122_0ma_aa
_cod_depositor_comments
'Adding full bibliography for 7230997--7231000.cif.'
_cod_database_code               7230997
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