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_2021436
_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 -, C4 H4 O4'
_chemical_formula_moiety         '2(C17 H21 N2 S +), 2(Cl -), C4 H4 O4'
_chemical_formula_sum            'C38 H46 Cl2 N4 O4 S2'
_chemical_formula_weight         757.80
_chemical_name_common
;
Promethazine Hydrochloride fumaric acid
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium
chloride fumaric acid monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.920(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7741(3)
_cell_length_b                   25.8762(7)
_cell_length_c                   8.6007(3)
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      71.0270
_cell_measurement_theta_min      3.4060
_cell_volume                     1903.27(11)
_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      103.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9870
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.722
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0498P)^2^+0.6635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3024
_reflns_number_total             3654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3016sup1.cif
_cod_data_source_block           Promethazine_Hydrochloride_fumaric_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_formula_moiety     'C17 H21 N2 S +, Cl -, 0.5(C4 H4 O4)'
_cod_original_formula_iupac      'C17 H21 N2 S +, Cl -, 0.5C4 H4 O4'
_cod_original_formula_sum        'C19 H23 Cl N2 O2 S'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     378.90
_cod_database_code               2021436
_cod_database_fobs_code          2021436
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.800
_shelx_hkl_checksum              12333
_shelx_res_checksum              81387