2-Methylthio-10,11-dihydro-11-(4-methylpiperazin-1-yl)dibenzo[<i>b</i>,<i>f</i>]thiepine Maleic Acid (Metitepine Maleate)
Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.; Acta Crystallographica Section C 51 (1995) 777–780; doi:10.1107/S0108270194011637

data_2003392
_publ_section_title
;2-Methylthio-10,11-dihydro-11-(4-methylpiperazin-1-yl)dibenzo[<i>b</i>,<i>f</i>]thiepine
 Maleic Acid (Metitepine Maleate)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              777
_journal_page_last               780
_journal_paper_doi               10.1107/S0108270194011637
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Janssen Research Foundation, Beerse, Belgium'
_chemical_formula_moiety         'C20 H25 N2 S2 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C24 H28 N2 O4 S2'
_chemical_formula_weight         472.61
_chemical_name_systematic
;
2-Methylthio-10,11-dihydro-11-(4-methylpiperazin-1-yl)dibenzo[b,f]thiepine
maleic acid
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.206(2)
_cell_length_b                   9.692(1)
_cell_length_c                   24.498(1)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      13
_cell_measurement_wavelength     1.54184
_cell_volume                     2421.9(5)
_computing_cell_refinement       'PARAM XRAY76 (Stewart et al., 1976)'
_computing_data_collection       'Hilger & Watts Y290 software'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEX2.1b (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983a)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1981)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Hilger & Watts four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0140
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4223
_diffrn_reflns_theta_max         65.00
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .797
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      1.299
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .16
_refine_diff_density_max         .41
_refine_diff_density_min         -.29
_refine_ls_extinction_coef       .0021(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3867
_refine_ls_R_factor_all          .0674
_refine_ls_R_factor_obs          .0478
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.8810P]  where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1730
_refine_ls_wR_factor_obs         .1492
_reflns_number_observed          2816
_reflns_number_total             3867
_reflns_observed_criterion       'F^2^ > 3\s(F^2^)'
_cod_data_source_file            na1122.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.8810P] where P=(Fo^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.8810P] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H28 N2 O4 S2                '
_cod_database_code               2003392