2,2'-(Diselane-1,2-diyl)bis(<i>N</i>,<i>N</i>-dimethylnicotinamide)
Guo, Zhiqiang; Wang, Yakong; Xu, Ying; Wei, Xuehong; IUCrData 2 (2017) x170882–; doi:10.1107/S2414314617008823

data_1546627
_publ_section_title
;
 2,2'-(Diselane-1,2-diyl)bis(<i>N</i>,<i>N</i>-dimethylnicotinamide)
;
_journal_coeditor_code           HB4154
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170882
_journal_paper_doi               10.1107/S2414314617008823
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C16 H18 N4 O2 Se2'
_chemical_formula_moiety         'C16 H18 N4 O2 Se2'
_chemical_formula_sum            'C16 H18 N4 O2 Se2'
_chemical_formula_weight         456.26
_chemical_name_systematic
;
2,2'-(Diselane-1,2-diyl)bis(<i>N</i>,<i>N</i>-dimethylnicotinamide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.375(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.167(2)
_cell_length_b                   8.726(3)
_cell_length_c                   13.947(4)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.75
_cell_volume                     866.8(5)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3376
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.758
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.4813
_exptl_absorpt_correction_T_min  0.2233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                1300
_reflns_number_total             1524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4154sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        866.8(4)
_cod_database_code               1546627
_cod_database_fobs_code          1546627
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.481
_shelx_hkl_checksum              44827
_shelx_res_checksum              74250