Thermal Methods Usage Features for Multicomponent Crystals Screening
Boycov, Denis; Manin, Alex N.; Drozd, Ksenia V.; Andrei, Churakov; Perlovich, German L.; CrystEngComm  (2022) –; doi:10.1039/D1CE01717A

data_7244413
_publ_section_title
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 Thermal Methods Usage Features for Multicomponent Crystals Screening
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01717A
_journal_year                    2022
_chemical_formula_moiety         'C16 H17 F N3 O3, C8 H12 N O, C H4 O'
_chemical_formula_sum            'C25 H33 F N4 O5'
_chemical_formula_weight         488.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-12-22 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                105.309(4)
_cell_angle_beta                 107.316(4)
_cell_angle_gamma                101.130(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4159(11)
_cell_length_b                   12.6978(17)
_cell_length_c                   13.8293(17)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.368
_cell_measurement_theta_min      2.555
_cell_volume                     1300.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9474
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_transmission_factor_max   0.8622
_exptl_transmission_factor_min   0.7022
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0904P)^2^+0.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3182
_reflns_number_total             5013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01717a2.cif
_cod_data_source_block           a
_cod_database_code               7244413
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              33374
_shelx_hkl_checksum              76526