Quetiapine hemifumarate
K. Ravikumar; B. Sridhar; Acta Crystallographica Section E 61 (2005) o3245–o3248; doi:10.1107/S1600536805028357

data_2206876
_publ_section_title
;
 Quetiapine hemifumarate
;
_journal_coeditor_code           BT6732
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3245
_journal_page_last               o3248
_journal_paper_doi               10.1107/S1600536805028357
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2(C21 H26 O2 N3 S +), C4 H2 O4 2-'
_chemical_formula_sum            'C46 H54 N6 O8 S2'
_chemical_formula_weight         883.08
_chemical_name_systematic
;
1-[2-(2-hydroxyethoxy)ethyl]-4-(dibenzo[b,f][1,4]thiazepin-11-
yl)piperazinium hemifumarate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9479(8)
_cell_length_b                   13.2197(9)
_cell_length_c                   13.9479(9)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.30
_cell_volume                     2201.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and MERCURY (Bruno et al., 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24936
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0578P)^2^+0.9667P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                4655
_reflns_number_total             5179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6732.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
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 H26 O2 N3 S +, 0.5C4 H2 O4 2-'
_cod_original_formula_sum        'C23 H27 N3 O4 S'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     441.54
_cod_database_code               2206876
_cod_database_fobs_code          2206876