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_2021438
_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          '2C17 H21 N2 S +, 2Cl -, C2 H2 O4'
_chemical_formula_moiety         '2(C17 H21 N2 S +), 2(Cl -), C2 H2 O4'
_chemical_formula_sum            'C36 H44 Cl2 N4 O4 S2'
_chemical_formula_weight         731.76
_chemical_name_common
;
Promethazine hydrochloride oxalic acid
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium
chloride oxalic acid hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.445(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5507(2)
_cell_length_b                   12.4382(2)
_cell_length_c                   14.2966(3)
_cell_measurement_reflns_used    6477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4300
_cell_measurement_theta_min      4.8160
_cell_volume                     1845.08(6)
_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
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4335
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.727
_diffrn_reflns_theta_min         4.747
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0567P)^2^+0.3606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3141
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3016sup1.cif
_cod_data_source_block           Promethazine_hydrochloride_oxalic_acid
_cod_depositor_comments
;
Adding full bibliography for 2021435--2021439.cif.

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1845.07(6)
_cod_original_formula_moiety     'C17 H21 N2 S +, Cl -, 0.5(C2 H2 O4)'
_cod_original_formula_iupac      'C17 H21 N2 S +, Cl -, 0.5C2 H2 O4'
_cod_original_formula_sum        'C18 H22 Cl N2 O2 S'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     365.88
_cod_database_code               2021438
_cod_database_fobs_code          2021438
_shelx_hkl_checksum              94968
_shelx_res_checksum              81742