Crystal Structures of New Ivermectin Pseudopolymorphs
Shubin, Kirill; Bērziņš, Agris; Belyakov, Sergey; Crystals 11 (2021) 172–; doi:10.3390/cryst11020172

data_1564146
_publ_section_title
;
 Crystal Structures of New Ivermectin Pseudopolymorphs
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              172
_journal_paper_doi               10.3390/cryst11020172
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'0.8(C48 H74 O14), 0.2(C47 H72 O14), (C2 H6 O), 0.75(H2 O)'
_chemical_formula_sum            'C49.8 H81.1 O15.75'
_chemical_formula_weight         931.85
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.490(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8197(7)
_cell_length_b                   9.1753(5)
_cell_length_c                   39.094(2)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      0.9
_cell_volume                     5299.5(5)
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            29158
_diffrn_reflns_theta_full        78.2
_diffrn_reflns_theta_max         78.2
_diffrn_reflns_theta_min         3.1
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.95043
_exptl_absorpt_correction_T_min  0.88926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2023.5
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1289P)^2^+21.6240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2584
_reflns_d_resolution_high        0.7876
_reflns_number_gt                9485
_reflns_number_total             9710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            IVMethanol.cif
_cod_data_source_block           iethanol
_cod_original_sg_symbol_H-M      'I 2 '
_cod_original_formula_sum        'C49.80 H81.10 O15.75'
_cod_database_code               1564146
_shelx_title                     ' mof140_a.res in I2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            430.31
_shelx_f_squared_multiplier      1.000