Hydrogen bonding in <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediammonium bis(benzeneselenolate)
Feldmann, Arnold A.; Schmengler, Kai; Laue, Klaus; Marose, Stefan; Kirschbaum, Kristin; Conrad, Olaf; Giolando, Dean M.; Acta Crystallographica Section C 56 (2000) e531–e531; doi:10.1107/S0108270100013986

data_2011538
_publ_section_title
;
 Hydrogen bonding in
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediammonium
 bis(benzeneselenolate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e531
_journal_page_last               e531
_journal_paper_doi               10.1107/S0108270100013986
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C6 H18 N2 2+, 2C6 H5 Se 1-'
_chemical_formula_moiety         'C6 H18 N2 2+, 2C6 H5 Se 1-'
_chemical_formula_structural     'C6 H18 N2 2+, 2C6 H5 Se 1-'
_chemical_formula_sum            'C18 H28 N2 Se2'
_chemical_formula_weight         430.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.542(4)
_cell_length_b                   11.246(5)
_cell_length_c                   15.641(5)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1957.0(13)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_publication_material  'CIF VAX in MolEN'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4396
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        6.90
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.778
_exptl_absorpt_correction_T_max  .828
_exptl_absorpt_correction_T_min  .381
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         .557
_refine_diff_density_min         -.707
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                2768
_reflns_number_total             3845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0396.cif
_cod_data_source_block           I
_cod_original_cell_volume        1957(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011538
_cod_database_fobs_code          2011538