Un sel de Maprotiline (Ludiomil), Médicament Psychotrope, C~20~H~24~N^+^.C~21~H~22~NO~2~^{-^}.0,5H~2~O
Brouant, P.; Reboul, J.-P.; Siri, D.; Soyfer, J.-C.; Barbe, J.; Pèpe, G.; Acta Crystallographica Section C 51 (1995) 970–974; doi:10.1107/S0108270194006049

data_2003498
_publ_section_title
;
 Un sel de Maprotiline (Ludiomil), M\'edicament Psychotrope,
 C~20~H~24~N^+^.C~21~H~22~NO~2~^{-^}.0,5H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              970
_journal_page_last               974
_journal_paper_doi               10.1107/S0108270194006049
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C41 H46 N2 O2,0.5H2 O1'
_chemical_formula_sum            'C41 H47 N2 O2.5'
_chemical_formula_weight         607.84
_chemical_name_common            'Sel de maprotiline'
_chemical_name_systematic
;
N-m\'ethyl-N-[Dibenzo(b,e)]-bicyclo-[2,2,2]-octadi \`ene]-propylcarbamate de
N-m\'ethyl-N-[Dibenzo(b,e)]-bicyclo-[2,2,2]-octadi \`ene]-propylammonium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.90(2)
_cell_angle_beta                 78.80(1)
_cell_angle_gamma                85.30(2)
_cell_formula_units_Z            2
_cell_length_a                   8.955(5)
_cell_length_b                   11.085(3)
_cell_length_c                   17.450(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      56
_cell_measurement_theta_min      2
_cell_volume                     1686.2(12)
_computing_cell_refinement       'Nonius CAD4 software 1977'
_computing_data_collection       'Nonius CAD4 software 1977'
_computing_data_reduction        'Programme \'elabor\'e au laboratoire du CRMC2'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Word 5.0 sur Macintoch IIvx'
_computing_structure_refinement  SHELX
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7019
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4942
_diffrn_reflns_reduction_process 'SDP syst\`eme'
_diffrn_reflns_theta_max         56
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  83.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'jaune p\^ale'
_exptl_crystal_density_diffrn    1.20(1)
_exptl_crystal_density_meas      1.197
_exptl_crystal_density_method    flottaison
_exptl_crystal_description       parall\'elepip\`ede
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.0
_refine_diff_density_max         0.06
_refine_diff_density_min         -0.15
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters
'415 (non-H), 599 affin\'es dans le dernier tour'
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_restrained_S_obs      1.01
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .04
_refine_ls_shift/esd_mean        -.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          3614
_reflns_number_total             4265
_reflns_observed_criterion       I~o~>3.0\s(I~o~)
_cod_data_source_file            pa1112.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-15

 Marking atom 'OW' as having the occupancy of 0.5.

 Antanas Vaitkus,
 2017-01-15

 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1686.310(10)
_cod_database_code               2003498