Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.
Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.; Molecular pharmaceutics 15 (2018) 5349–5360; doi:10.1021/acs.molpharmaceut.8b00818

data_1552847
_publ_section_title
;
 Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase
 Transitions.
;
_journal_issue                   11
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              5349
_journal_page_last               5360
_journal_paper_doi               10.1021/acs.molpharmaceut.8b00818
_journal_volume                  15
_journal_year                    2018
_chemical_formula_sum            'C25 H38 O5'
_chemical_formula_weight         418.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1145(2)
_cell_length_b                   17.2901(6)
_cell_length_c                   22.4334(8)
_cell_measurement_temperature    298(2)
_cell_volume                     2371.67(14)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53096
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             912
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1033P)^2^+0.7611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4045
_reflns_number_total             5878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mp8b00818_si_002.cif
_cod_data_source_block           Simv_298K
_cod_database_code               1552847
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              24417
_shelx_hkl_checksum              19183