2,2'-(Diselane-1,2-diyl)dinicotinamide <i>N</i>,<i>N</i>'-dimethylformamide disolvate
Feng, Aixia; Xu, Ying; Wei, Xuehong; Acta Crystallographica Section E 66 (2010) o1216–; doi:10.1107/S1600536810015047

data_2225843
_publ_section_title
;
 2,2'-(Diselane-1,2-diyl)dinicotinamide
 <i>N</i>,<i>N</i>'-dimethylformamide disolvate
;
_journal_coeditor_code           FL2299
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1216
_journal_paper_doi               10.1107/S1600536810015047
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H10 N4 O2 Se2, 2C3 H7 N O'
_chemical_formula_moiety         'C12 H10 N4 O2 Se2, 2(C3 H7 N O)'
_chemical_formula_sum            'C18 H24 N6 O4 Se2'
_chemical_formula_weight         546.34
_chemical_name_systematic
;
2,2'-(Diselane-1,2-diyl)dinicotinamide <i>N</i>,<i>N</i>'-dimethylformamide
disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.175(2)
_cell_angle_beta                 91.017(3)
_cell_angle_gamma                95.833(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6101(17)
_cell_length_b                   12.318(3)
_cell_length_c                   13.420(3)
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.069
_cell_volume                     1139.3(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3937
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.5599
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0416P)^2^+0.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3359
_reflns_number_total             3937
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2299.cif
_cod_data_source_block           I
_cod_original_cell_volume        1139.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2225843
_cod_database_fobs_code          2225843