Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride
Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila; Acta Crystallographica Section C 75 (2019) 107–119; doi:10.1107/S2053229618017904

data_2021439
_publ_section_title
;
 Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine
 hydrochloride
;
_journal_coeditor_code           QP3016
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               119
_journal_paper_doi               10.1107/S2053229618017904
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H21 N2 S +, C2 H O4 -'
_chemical_formula_moiety         'C17 H21 N2 S +, C2 H O4 -'
_chemical_formula_sum            'C19 H22 N2 O4 S'
_chemical_formula_weight         374.44
_chemical_name_common
;
Promethazine oxalic acid
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium
hydrogen oxalate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                104.106(4)
_cell_angle_beta                 90.386(4)
_cell_angle_gamma                108.340(5)
_cell_formula_units_Z            4
_cell_length_a                   8.6840(5)
_cell_length_b                   11.3871(5)
_cell_length_c                   20.0923(11)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7250
_cell_measurement_theta_min      4.2590
_cell_volume                     1821.53(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4335
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11276
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.582
_diffrn_reflns_theta_min         4.258
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ' '
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                5440
_reflns_number_total             6793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3016sup1.cif
_cod_data_source_block           Promethazine_oxalic_acid
_cod_depositor_comments
;
Adding full bibliography for 2021435--2021439.cif.

2019-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2C17 H21 N2 S +, 2C2 H O4 -'
_cod_original_formula_iupac      '2C17 H21 N2 S +, 2C2 H O4 -'
_cod_original_formula_sum        'C38 H44 N4 O8 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     748.89
_cod_database_code               2021439
_cod_database_fobs_code          2021439
_shelx_hkl_checksum              36117
_shelx_res_checksum              89509