[2,6-Bis(dimethylaminomethyl)phenyl]selenium bromide monohydrate
Varga, Richard A.; Kulcsar, Monica; Silvestru, Anca; Acta Crystallographica Section E 66 (2010) o771–; doi:10.1107/S1600536810008019

data_2225500
_publ_section_title
;
 [2,6-Bis(dimethylaminomethyl)phenyl]selenium bromide monohydrate
;
_journal_coeditor_code           DN2538
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o771
_journal_paper_doi               10.1107/S1600536810008019
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H19 N2 Se +, Br -, H2 O'
_chemical_formula_moiety         'C12 H19 N2 Se +, Br -, H2 O'
_chemical_formula_sum            'C12 H21 Br N2 O Se'
_chemical_formula_weight         368.18
_chemical_name_systematic
;
[2,6-Bis(dimethylaminomethyl)phenyl]selenium bromide monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1494(14)
_cell_length_b                   11.3182(10)
_cell_length_c                   18.8083(17)
_cell_measurement_reflns_used    3226
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.30
_cell_volume                     3021.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND 3 (Brandenburg & Putz,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11856
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    5.119
_exptl_absorpt_correction_T_max  0.6558
_exptl_absorpt_correction_T_min  0.2998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+3.8997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                2696
_reflns_number_total             3093
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            dn2538.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225500
_cod_database_fobs_code          2225500