Urotropin-3-Diiod, Ur.3I~2~
Tebbe, K.-F.; Nagel, K.; Acta Crystallographica Section C 51 (1995) 1388–1390; doi:10.1107/S0108270194015003

data_2003675
_publ_contact_author
;
 Prof. Dr. K.-F. Tebbe
 Institut f\"ur Anorganische Chemie
 Universit\"at zu K\"oln
 Greinstra\&se 6
 D-50939 K\"oln
 Germany
;
_publ_section_title
;
 Urotropin-3-Diiod, Ur.3I~2~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1388
_journal_page_last               1390
_journal_paper_doi               10.1107/S0108270194015003
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'Umsetzung von Urotropiniumiodid UrHI mit iodges\"attigter Acetonitrill\"osung'
_chemical_formula_moiety         'C6 H12 N4,3I2'
_chemical_formula_structural     (CH2)6N4,3I2
_chemical_formula_sum            'C6 H12 I6 N4'
_chemical_formula_weight         901.615(6)
_chemical_melting_point          364
_chemical_name_common            Urotropin-3-Diiod
_chemical_name_systematic
;
 1,3,5,7-Tetraazatricyclo[3.3.1.1^3,7^]decan-3-Diiod
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_audit_creation_method           SHELXL
_cell_angle_alpha                81.33(2)
_cell_angle_beta                 81.33
_cell_angle_gamma                81.33
_cell_formula_units_Z            2
_cell_length_a                   9.841(2)
_cell_length_b                   9.841
_cell_length_c                   9.841
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.13
_cell_measurement_theta_min      12.74
_cell_volume                     923.37(19)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
 SCHAKAL92 (Keller, 1993), ORTEP (Davenport, Hall & Dreissig, 1990)
;
_computing_publication_material
;
 ORFFE4 (Busing et al., 1976), PARST (Nardelli, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       3\w/4\q
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_source         R\"ontgenr\"ohre
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4182
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.978
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   empirisch
_exptl_crystal_colour            rotschwarz
_exptl_crystal_density_diffrn    3.243
_exptl_crystal_description       Rhomboeder
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.125
_refine_diff_density_max         .5
_refine_diff_density_min         -.5
_refine_ls_abs_structure_details 'Flack (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   'Flack-Parameter, x = 0.01(10)'
_refine_ls_extinction_coef       0.0166(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'Berechnete H-Lagen'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(F~o~^2^)+(0.0426P)^2^+0.7916P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0705
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1122
_reflns_number_total             1222
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1025.cif
_cod_data_source_block           Ur3I2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F~o~^2^)+(0.0426P)^2^+0.7916P]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1/[\s^2^(F~o~^2^)+(0.0426P)^2^+0.7916P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        923.4(4)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2003675