#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304711
loop_
_publ_author_name
'Nicoleta Muresan'
'Connie C. Lu'
'Meenakshi Ghosh'
'Jonas C. Peters'
'Megumi Abe'
'Lawrence M. Henling'
'Thomas Weyhermöller'
'Eckhard Bill'
'Karl Wieghardt'
_publ_section_title
;
Bis(α-diimine)iron Complexes: Electronic Structure Determination by
Spectroscopy and Broken Symmetry Density Functional Theoretical Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4579
_journal_page_last               4590
_journal_paper_doi               10.1021/ic7022693
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C14 H20 Cl2 Fe N2'
_chemical_formula_weight         343.07
_chemical_name_systematic
; 
 ? 
;
_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                71.501(3)
_cell_angle_beta                 78.244(3)
_cell_angle_gamma                87.333(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4721(3)
_cell_length_b                   9.9945(5)
_cell_length_c                   11.9345(5)
_cell_measurement_reflns_used    24316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.91
_cell_volume                     827.33(7)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'849 images at 1.0 deg. stepwise rotation in omega and phi, 8 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22997
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         7265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0291
_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/[σ²(Fo²)+(0.0248P)²+0.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6505
_reflns_number_total             7265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7022693-file003_2.cif
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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 
;
_cod_database_code               4304711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.833849(18) 0.631857(14) 0.702238(12) 0.01098(4) Uani 1 1 d . . .
N1 N 0.91622(10) 0.44076(8) 0.81920(7) 0.01137(13) Uani 1 1 d . . .
C2 C 1.07869(12) 0.40435(9) 0.77896(8) 0.01077(14) Uani 1 1 d . . .
C3 C 1.18922(12) 0.51631(10) 0.67554(8) 0.01206(15) Uani 1 1 d . . .
H3 H 1.3126 0.5002 0.6437 0.014 Uiso 1 1 calc R . .
N4 N 1.11474(11) 0.63357(8) 0.63104(7) 0.01244(13) Uani 1 1 d . . .
C5 C 1.22508(13) 0.74628(10) 0.53191(9) 0.01601(17) Uani 1 1 d . . .
H5 H 1.3446 0.7072 0.5026 0.019 Uiso 1 1 calc R . .
C6 C 1.12104(17) 0.79769(13) 0.42938(11) 0.0255(2) Uani 1 1 d . . .
H6A H 1.0995 0.7187 0.4014 0.038 Uiso 1 1 calc R . .
H6B H 1.1931 0.8718 0.3627 0.038 Uiso 1 1 calc R . .
H6C H 1.0036 0.8356 0.4580 0.038 Uiso 1 1 calc R . .
C7 C 1.25964(19) 0.86288(13) 0.58200(13) 0.0289(3) Uani 1 1 d . . .
H7A H 1.1426 0.8954 0.6176 0.043 Uiso 1 1 calc R . .
H7B H 1.3251 0.9419 0.5167 0.043 Uiso 1 1 calc R . .
H7C H 1.3335 0.8265 0.6440 0.043 Uiso 1 1 calc R . .
C8 C 0.78863(12) 0.34556(10) 0.92150(9) 0.01307(15) Uani 1 1 d . . .
H8 H 0.8355 0.2472 0.9395 0.016 Uiso 1 1 calc R . .
C9 C 0.60232(14) 0.34927(12) 0.88741(11) 0.0213(2) Uani 1 1 d . . .
H9A H 0.5598 0.4466 0.8649 0.032 Uiso 1 1 calc R . .
H9B H 0.5148 0.2903 0.9563 0.032 Uiso 1 1 calc R . .
H9C H 0.6126 0.3132 0.8190 0.032 Uiso 1 1 calc R . .
C10 C 0.77680(16) 0.39506(12) 1.03136(10) 0.02102(19) Uani 1 1 d . . .
H10A H 0.8964 0.3859 1.0546 0.032 Uiso 1 1 calc R . .
H10B H 0.6858 0.3370 1.0985 0.032 Uiso 1 1 calc R . .
H10C H 0.7406 0.4940 1.0115 0.032 Uiso 1 1 calc R . .
C11 C 1.16867(12) 0.26698(9) 0.82021(8) 0.01140(14) Uani 1 1 d . . .
C12 C 1.26812(13) 0.21318(10) 0.73150(9) 0.01514(16) Uani 1 1 d . . .
H12 H 1.2750 0.2642 0.6486 0.018 Uiso 1 1 calc R . .
C13 C 1.35676(14) 0.08531(11) 0.76445(10) 0.01745(17) Uani 1 1 d . . .
H13 H 1.4229 0.0487 0.7041 0.021 Uiso 1 1 calc R . .
C14 C 1.34864(14) 0.01096(10) 0.88556(10) 0.01765(18) Uani 1 1 d . . .
H14 H 1.4094 -0.0763 0.9078 0.021 Uiso 1 1 calc R . .
C15 C 1.25177(14) 0.06410(11) 0.97422(10) 0.01625(17) Uani 1 1 d . . .
H15 H 1.2466 0.0131 1.0569 0.019 Uiso 1 1 calc R . .
C16 C 1.16218(12) 0.19198(10) 0.94209(9) 0.01319(15) Uani 1 1 d . . .
H16 H 1.0967 0.2283 1.0028 0.016 Uiso 1 1 calc R . .
Cl20 Cl 0.72546(4) 0.80168(3) 0.77998(3) 0.02314(6) Uani 1 1 d . . .
Cl30 Cl 0.68359(3) 0.56813(3) 0.58121(2) 0.01985(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 78.36(3) . . ?
N4 Fe1 Cl20 118.24(2) . . ?
N1 Fe1 Cl20 118.34(2) . . ?
N4 Fe1 Cl30 108.06(2) . . ?
N1 Fe1 Cl30 105.97(2) . . ?
Cl20 Fe1 Cl30 120.123(12) . . ?
C2 N1 C8 122.91(8) . . ?
C2 N1 Fe1 112.88(6) . . ?
C8 N1 Fe1 123.07(6) . . ?
N1 C2 C11 128.73(8) . . ?
N1 C2 C3 115.13(8) . . ?
C11 C2 C3 116.13(8) . . ?
N4 C3 C2 118.92(8) . . ?
C3 N4 C5 119.15(8) . . ?
C3 N4 Fe1 112.68(6) . . ?
C5 N4 Fe1 127.91(6) . . ?
N4 C5 C7 107.87(9) . . ?
N4 C5 C6 108.53(8) . . ?
C7 C5 C6 112.42(10) . . ?
N1 C8 C9 108.81(8) . . ?
N1 C8 C10 108.51(8) . . ?
C9 C8 C10 111.09(9) . . ?
C16 C11 C12 119.37(8) . . ?
C16 C11 C2 123.14(8) . . ?
C12 C11 C2 117.47(8) . . ?
C13 C12 C11 120.21(9) . . ?
C14 C13 C12 120.11(9) . . ?
C13 C14 C15 120.12(9) . . ?
C14 C15 C16 120.19(9) . . ?
C15 C16 C11 120.00(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.0964(8) . ?
Fe1 N1 2.1270(8) . ?
Fe1 Cl20 2.2278(3) . ?
Fe1 Cl30 2.2503(3) . ?
N1 C2 1.2920(11) . ?
N1 C8 1.4757(12) . ?
C2 C11 1.4830(12) . ?
C2 C3 1.5006(13) . ?
C3 N4 1.2767(12) . ?
N4 C5 1.4804(13) . ?
C5 C7 1.5216(16) . ?
C5 C6 1.5222(16) . ?
C8 C9 1.5236(14) . ?
C8 C10 1.5271(15) . ?
C11 C16 1.4011(13) . ?
C11 C12 1.4020(13) . ?
C12 C13 1.3910(14) . ?
C13 C14 1.3900(16) . ?
C14 C15 1.3907(15) . ?
C15 C16 1.3938(13) . ?
