Neutron diffraction of a complex of 1,8-bis(dimethylamino)naphthalene with 1,2-dichloromaleic acid
Wozniak, K.; Wilson, C. C.; Knight, K. S.; Jones, W.; Grech, E.; Acta Crystallographica Section B 52 (1996) 691–696; doi:10.1107/S0108768196003023

data_2101544
_publ_section_title
;
 Neutron diffraction of a complex of 1,8-bis(dimethylamino)naphthalene
 with 1,2-dichloromaleic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              691
_journal_page_last               696
_journal_paper_doi               10.1107/S0108768196003023
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H19 N2 1+, C4 H1 Cl2 O4 1-'
_chemical_formula_sum            'C18 H20 Cl2 N2 O4'
_chemical_formula_weight         399.10
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.0860(10)
_cell_length_b                   6.9830(10)
_cell_length_c                   14.3630(10)
_cell_measurement_reflns_used    'about 100'
_cell_measurement_temperature    100(2)
_cell_volume                     1814.0(3)
_diffrn_measurement_device
'SXD at ISIS with two position-sensitive detectors'
_diffrn_measurement_method       'stationary crystal (Laue method)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26420
_exptl_absorpt_coefficient_mu    '0.898 mm^-1^ at 1.80\%A'
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          1
_refine_ls_extinction_method
'Gaussian (variable wavelength) (Becker & Coppens, 1974a,b)'
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0703
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + (0.0695P)^2^ + 41.86P] where P = [max(F~o~^2^,0)
+ 2F~c~^2^]/3
;
_refine_ls_wR_factor_all         0.1509
_refine_ls_wR_factor_obs         0.1428
_reflns_number_observed          3005
_reflns_number_total             3005
_reflns_observed_criterion       F~o~^2^>4\s(F~o~^2^)
_cod_data_source_file            an0523.cif
_cod_data_source_block           an0523a
_cod_database_code               2101544