Proton Disorder in NH···N Bonded [dabcoH]+I−Relaxor: New Insights into H-Disordering in a One-Dimensional H2O Ice Analogue
Szafrański, Marek; Katrusiak, Andrzej; McIntyre, Garry J.; Crystal Growth & Design 10 (2010) 4334–; doi:10.1021/cg100247g

data_4501699
_publ_section_title
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 Proton Disorder in NH&#x00B7;&#x00B7;&#x00B7;N Bonded
 [dabcoH]+I&#x2212;Relaxor: New Insights into H-Disordering in a
 One-Dimensional H2O Ice Analogue
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_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4334
_journal_paper_doi               10.1021/cg100247g
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C6 H13 I N2'
_chemical_formula_weight         240.09
_chemical_name_common            'dabco hydroiodide'
_chemical_name_systematic
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 1,4-diazabicyclo[2.2.2]octane hydroiodide  
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.022(5)
_cell_length_b                   7.022(5)
_cell_length_c                   5.320(3)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    16.0(2)
_cell_measurement_theta_max      51.69
_cell_measurement_theta_min      3.90
_cell_volume                     227.2(3)
_computing_cell_refinement       'RAFD9 (local program)'
_computing_data_collection       'MAD (Barthelemy, 1984)'
_computing_data_reduction        'RACER (Wilkinson et al, 1988), DATAP'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      16.0(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'diffractometer D9 in four-circle mode'
_diffrn_measurement_method       '\w-x-\q scans'
_diffrn_radiation_monochromator  'Cu(220) crystal in transmission'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
'HFR at the Institut Laue Langevin reactor, Grenoble'
_diffrn_radiation_type           'hot neutrons'
_diffrn_radiation_wavelength     0.8372
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            990
_diffrn_reflns_theta_full        50.21
_diffrn_reflns_theta_max         50.21
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    '0.20823 mm-1'
_exptl_absorpt_correction_T_max  0.7318
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type
'Gaussian integration using calculated mu = 0.20823 mm-1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapezoidal plate'
_exptl_crystal_F_000             15.3
_exptl_crystal_size_max          3.1
_exptl_crystal_size_mid          1.8
_exptl_crystal_size_min          1.8
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.124(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    'refined with anisotropic Uij'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.1940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                558
_reflns_number_total             567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100247g_si_002.cif
_cod_data_source_block           dabcoHI16_dabcoHI_@_16.0_K_dhi03
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      P-6m2
_cod_database_code               4501699