Solvates of acotiamide hydrochloride: characterization and phase transformation
Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013428

data_2108523
_publ_section_title
;
 Solvates of acotiamide hydrochloride: characterization and phase
 transformation
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013428
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C21 H31 N4 O5 S, Cl, C2 H6 O S'
_chemical_formula_sum            'C23 H37 Cl N4 O6 S2'
_chemical_formula_weight         565.13
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.210(5)
_cell_angle_beta                 95.377(5)
_cell_angle_gamma                101.106(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0881(4)
_cell_length_b                   11.2760(7)
_cell_length_c                   16.2993(11)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.493
_cell_measurement_theta_min      4.051
_cell_volume                     1432.44(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w\k
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9180
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         4.051
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Higashi, T. (1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       Prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0763P)^2^+0.4697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4248
_reflns_number_total             5498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5057sup1.cif
_cod_data_source_block           1AH-1DMSO-I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1432.45(15)
_cod_database_code               2108523
_cod_database_fobs_code          2108523
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88831
_shelx_hkl_checksum              31513