Understanding the role of solvent in regulating the crystal habit
Ji, Xiongtao; Wang, Jingkang; Wang, Ting; Huang, Xin; Li, Xin; Wang, Na; Huang, Yunhai; Li, Rui; Zhao, Bugui; Zhang, Tao; Hao, Hongxun; CrystEngComm 24 (2022) 2226–2240; doi:10.1039/D1CE01486B

data_7244524
_publ_section_title
;
 Understanding the role of solvent in regulating the crystal habit
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2226
_journal_page_last               2240
_journal_paper_doi               10.1039/D1CE01486B
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C16 H19.67 N3 O4.33 S'
_chemical_formula_weight         355.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc291b90
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.107(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.8521(4)
_cell_length_b                   11.9552(2)
_cell_length_c                   26.6656(6)
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.079
_cell_measurement_theta_min      3.488
_cell_volume                     5106.3(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17284
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 3082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+3.4969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.820
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                7909
_reflns_number_total             8354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01486b2.cif
_cod_data_source_block           20200208-Ji
_cod_depositor_comments          'Adding full bibliography for 7244524.cif.'
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7244524
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.698
_shelx_res_checksum              26650
_shelx_hkl_checksum              15628
_shelx_fab_checksum              20755