({-})-(<i>R</i>)-<i>N</i>-[(3,4-Dihydro-2<i>H</i>-1-benzopyran-2-yl)methyl]-<i>N</i>'-(1,4,5,6-tetrahydro-2-pyrimidyl)-1,3-propanediaminium Dibromide
Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 52 (1996) 2795–2797; doi:10.1107/S010827019600710X

data_2005667
_publ_section_title
;({-})-(<i>R</i>)-<i>N</i>-[(3,4-Dihydro-2<i>H</i>-1-benzopyran-2-yl)methyl]-<i>N</i>'-(1,4,5,6-tetrahydro-2-pyrimidyl)-1,3-propanediaminium
 Dibromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2795
_journal_page_last               2797
_journal_paper_doi               10.1107/S010827019600710X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H28 N4 O 2+ , 2Br -'
_chemical_formula_moiety         'C17 H28 N4 O1 2+, Br2 2-'
_chemical_formula_sum            'C17 H28 Br2 N4 O'
_chemical_formula_weight         464.26
_chemical_name_systematic
;
(-)-(R)-N-[3,4-dihydro-2H-1-benzopyran-2-yl)methyl]-
N'-(1,4,5,6-tetrahydro-2-pyrimidyl)-1,3-propanediamine dihydrobromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.201(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7033(2)
_cell_length_b                   8.4943(2)
_cell_length_c                   15.4169(5)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1002.89(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEX2.1b (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5354
_diffrn_reflns_theta_max         57.16
_diffrn_standards_decay_%        <3.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.210
_exptl_absorpt_correction_T_max  .953
_exptl_absorpt_correction_T_min  .254
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      1.540
_exptl_crystal_density_method    'flotation in CCl~4~/n-heptane'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .05
_refine_diff_density_max         .47
_refine_diff_density_min         -.42
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.01(3)
_refine_ls_extinction_coef       .0055(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2710
_refine_ls_R_factor_all          .0335
_refine_ls_R_factor_obs          .0333
_refine_ls_shift/esd_max         -.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+ 0.8398P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0842
_refine_ls_wR_factor_obs         .0842
_reflns_number_observed          2700
_reflns_number_total             2710
_reflns_observed_criterion       '> 2.0 sigma(I)'
_cod_data_source_file            na1252.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_enum 1527 2010-12-29 10:47:43Z saulius 

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^)+(0.0311P)^2^+ 0.8398P] where P=(Fo^2^+2Fc^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^)+(0.0311P)^2^+ 0.8398P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1  '
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C17 H28 Br2 N4 O1      '
_cod_database_code               2005667