Bis(1,8-diazabicyclo[5.4.0]undec-7-en-8-ium) <i>trans</i>-Dichlorotetra(pyridine-<i>N</i>)iron(II) Dichloride
Karsten, Peter; Strähle, Joachim; Acta Crystallographica Section C 54 (1998) 1406–1408; doi:10.1107/S0108270198005873

data_2007681
_publ_section_title
;
 Bis(1,8-diazabicyclo[5.4.0]undec-7-en-8-ium)
 <i>trans</i>-Dichlorotetra(pyridine-<i>N</i>)iron(II) Dichloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1406
_journal_page_last               1408
_journal_paper_doi               10.1107/S0108270198005873
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C9 H17 N2)2 [Fe Cl2 (C5 H5 N1)4] Cl2'
_chemical_formula_moiety         'C20 H20 Cl2 Fe N4 , 2(C9 H17 N2) , 2Cl'
_chemical_formula_sum            'C38 H54 Cl4 Fe N8'
_chemical_formula_weight         820.54
_chemical_name_systematic
;
 trans-Bis(chloro)tetrakis(pyridine)iron(II)
Di(1,8-diazabicyclo[5.4.0]undec-7-ene hydrochloride)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.626(12)
_cell_angle_beta                 101.703(11)
_cell_angle_gamma                101.479(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2582(14)
_cell_length_b                   9.585(2)
_cell_length_c                   15.470(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      15.5
_cell_volume                     1026.8(4)
_computing_cell_refinement
'SET4 (de Boer & Duisenberg, 1984) in CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material
;
SHELXL93. Computations were performed on a DEC VAX Station 3100,
a CONVEX C3860 and a Pentium 120 PC
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4384
_diffrn_reflns_theta_max         64.84
_diffrn_reflns_theta_min         5.29
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.629
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.138
_refine_ls_extinction_coef       0.033(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    'H atoms calculated at idealized positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.9531P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.161
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                3140
_reflns_number_total             3497
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            av1020.cif
_cod_data_source_block           av1020
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1026.7(3)
_cod_original_formula_sum        'C38 H54 Cl4 Fe1 N8'
_cod_database_code               2007681