Strong hydrogen bonds in the ionic pair (1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II)
Petrovic, Dejan; Tamm, Matthias; Herdtweck, Eberhardt; Acta Crystallographica Section C 62 (2006) m217–m219; doi:10.1107/S0108270106008778

data_2015325
_publ_section_title
;
 Strong hydrogen bonds in the ionic pair
 (1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium
 trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II)
;
_journal_coeditor_code           SK3010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m217
_journal_page_last               m219
_journal_paper_doi               10.1107/S0108270106008778
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C11 H22 N3) [Fe Cl3 (C11 H21 N3)]'
_chemical_formula_moiety         'C11 H22 N3 + , C11 H21 Cl3 Fe N3 -'
_chemical_formula_sum            'C22 H43 Cl3 Fe N6'
_chemical_formula_weight         553.82
_chemical_name_systematic
;
(1,3-diisopropyl-4,5-dimethylimidazolin-2-ylidene)ammonium
trichloro(1,3-diisopropyl-4,5-dimethylimidazolin-2-ylideneamine)iron(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.61080(10)
_cell_length_b                   9.63490(10)
_cell_length_c                   30.6453(3)
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.22
_cell_volume                     2837.73(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Control Software (Nonius, 2001)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56451
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(Fo^2^)+(0.0251P)^2^+0.7647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                4875
_reflns_number_total             5193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3010.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2015325
_cod_database_fobs_code          2015325