Diversity of felodipine solvates: structure and physicochemical properties
Surov, Artem O.; Solanko, Katarzyna A.; Bond, Andrew D.; Bauer-Brandl, Annette; Perlovich, German L.; CrystEngComm 17 (2015) 4089–; doi:10.1039/C5CE00350D

data_7220394
_publ_section_title
;
 Diversity of felodipine solvates: structure and physicochemical
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4089
_journal_paper_doi               10.1039/C5CE00350D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C18 H19 Cl2 N O4, C2 H6 O S'
_chemical_formula_sum            'C20 H25 Cl2 N O5 S'
_chemical_formula_weight         462.37
_chemical_name_common            'felodipine:dimethylsulfoxide (1:1)'
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-08 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.37(2)
_cell_angle_beta                 79.17(3)
_cell_angle_gamma                77.79(3)
_cell_formula_units_Z            2
_cell_length_a                   8.660(3)
_cell_length_b                   9.816(3)
_cell_length_c                   13.782(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1124.6(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Bruker-P4
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4671
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.123
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_preparation       pharmaceutical
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethylsulfoxide'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1189P)^2^+0.4842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2045
_reflns_number_total             3924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00350d2.cif
_cod_data_source_block           fel_dmso
_cod_depositor_comments
'Adding full bibliography for 7220392--7220394.cif.'
_cod_database_code               7220394
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.897