Quetiapine <i>N</i>-oxide–fumaric acid (2/1)
Shen, Jin; Qian, Jing-Jing; Wu, Su-Xiang; Gu, Jian-Ming; Hu, Xiu-Rong; Acta Crystallographica Section E 68 (2012) o1753–o1754; doi:10.1107/S1600536812020818

data_2234960
_publ_section_title
;
 Quetiapine <i>N</i>-oxide--fumaric acid (2/1)
;
_journal_coeditor_code           CV5294
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1753
_journal_page_last               o1754
_journal_paper_doi               10.1107/S1600536812020818
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C21 H25 N3 O3 S, C4 H4 O4'
_chemical_formula_moiety         '2(C21 H25 N3 O3 S), C4 H4 O4'
_chemical_formula_sum            'C46 H54 N6 O10 S2'
_chemical_formula_weight         915.08
_chemical_name_common            'Quetiapine <i>N</i>-oxide--fumaric acid (2/1)'
_chemical_name_systematic
;
2-{2-[4-(dibenzo[<i>b</i>,<i>f</i>][1,4]thiazepin-11-yl)piperazin-1-yl
1-oxide]ethoxy}ethanol--fumaric acid (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1299(9)
_cell_length_b                   12.5047(8)
_cell_length_c                   13.9950(9)
_cell_measurement_reflns_used    10875
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2250.9(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17003
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.0142(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+3.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                2453
_reflns_number_total             3970
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5294.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C21 H25 N3 O3 S, 0.5(C4 H4 O4)'
_cod_original_formula_iupac      'C21 H25 N3 O3 S, 0.5C4 H4 O4'
_cod_original_formula_sum        'C23 H27 N3 O5 S'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     457.54
_cod_database_code               2234960
_cod_database_fobs_code          2234960