Crystal Structures of Two Important Pharmaceuticals Solved by 3D Precession Electron Diffraction Tomography
Das, Partha P.; Mugnaioli, Enrico; Nicolopoulos, Stavros; Tossi, Camilla; Gemmi, Mauro; Galanis, Athanasios; Borodi, Gheorghe; Pop, Mihaela M.; Organic Process Research & Development 22 (2018) 1365–; doi:10.1021/acs.oprd.8b00149

data_1552848
_publ_section_title
;
 Crystal Structures of Two Important Pharmaceuticals Solved by 3D
 Precession Electron Diffraction Tomography
;
_journal_issue                   10
_journal_name_full               'Organic Process Research &amp; Development'
_journal_page_first              1365
_journal_paper_doi               10.1021/acs.oprd.8b00149
_journal_volume                  22
_journal_year                    2018
_chemical_formula_moiety         'C26 H25 Cl N2 O3'
_chemical_formula_sum            'C26 H25 Cl N2 O3'
_chemical_formula_weight         448.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'sir2014 15.10'
_cell_angle_alpha                90
_cell_angle_beta                 107.820
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.52000
_cell_length_b                   38.53000
_cell_length_c                   8.44000
_cell_measurement_temperature    93
_cell_volume                     2328.126
_computing_molecular_graphics    'SIR2014 (Burla et al., 2015)'
_computing_publication_material  'SIR2014 (Burla et al., 2015)'
_computing_structure_refinement  'SIR2014 (Burla et al., 2015)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_measurement_device       'electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.2646
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2648
_diffrn_reflns_theta_full        0.47
_diffrn_reflns_theta_max         0.86
_diffrn_reflns_theta_min         0.05
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             944
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   ???
_refine_ls_goodness_of_fit_gt    ???
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ???
_refine_ls_number_parameters     ???
_refine_ls_number_reflns         ???
_refine_ls_number_restraints     ???
_refine_ls_R_factor_all          ???
_refine_ls_R_factor_gt           ???
_refine_ls_shift/su_max          ???
_refine_ls_shift/su_mean         ???
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     xxx
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          ???
_refine_ls_wR_factor_ref         ???
_reflns_number_gt                1102
_reflns_number_total             1121
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            op8b00149_si_005.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        2328.13
_cod_original_sg_symbol_Hall     ' P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552848