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_7244414
_publ_section_title
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 Thermal Methods Usage Features for Multicomponent Crystals Screening
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01717A
_journal_year                    2022
_chemical_formula_moiety         'C19 H21 F N3 O3, C8 H12 N O, H2 O'
_chemical_formula_sum            'C27 H35 F N4 O5'
_chemical_formula_weight         514.59
_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   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
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2021-12-22 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                80.9238(17)
_cell_angle_beta                 79.5855(17)
_cell_angle_gamma                73.4672(18)
_cell_formula_units_Z            2
_cell_length_a                   9.3821(4)
_cell_length_b                   10.9262(5)
_cell_length_c                   13.5535(6)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.566
_cell_measurement_theta_min      2.288
_cell_volume                     1301.64(10)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.991
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20135
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.9281
_exptl_transmission_factor_min   0.8079
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0669P)^2^+0.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4384
_reflns_number_total             6157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01717a2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7244414
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              872
_shelx_hkl_checksum              57265