3,3'-(1,4-Naphthalenedimethylene)bis(1-methylimidazolium) diiodide monohydrate
Lin-Hai Jing; Da-Bin Qin; Huan-Xia Zhang; Shao-Jin Gu; Zhi-Hua Mao; Acta Crystallographica Section E 61 (2005) o3992–o3993; doi:10.1107/S1600536805035518

data_2207492
_publ_section_title
;
 3,3'-(1,4-Naphthalenedimethylene)bis(1-methylimidazolium) diiodide
 monohydrate
;
_journal_coeditor_code           CI6689
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3992
_journal_page_last               o3993
_journal_paper_doi               10.1107/S1600536805035518
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H22 N4 2+, 2I -, H2 O'
_chemical_formula_moiety         'C20 H22 N4 2+, 2I -, H2 O'
_chemical_formula_sum            'C20 H24 I2 N4 O'
_chemical_formula_weight         590.23
_chemical_name_systematic
;3,3'-(1,4-Naphthalenedimethylene)bis(1-methylimidazolium) diiodide
 monohydrate
;
_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                102.97(3)
_cell_angle_beta                 103.66(3)
_cell_angle_gamma                98.24(3)
_cell_formula_units_Z            2
_cell_length_a                   8.563(3)
_cell_length_b                   9.572(3)
_cell_length_c                   14.684(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.35
_cell_measurement_theta_min      4.42
_cell_volume                     1114.9(7)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3927
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        2.061
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0315
_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^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                2850
_reflns_number_total             3900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6689.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207492