#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010614.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_7010614
loop_
_publ_author_name
'Britovsek, George J. P.'
'Gibson, Vernon C.'
'Kimberley, Brian S.'
'Mastroianni, Sergio'
'Redshaw, Carl'
'Solan, Gregory A.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Bis(imino)pyridyl iron and cobalt complexes: the effect of nitrogen
 substituents on ethylene oligomerisation and polymerisation
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1639
_journal_paper_doi               10.1039/b101173l
_journal_year                    2001
_chemical_formula_sum            'C13 H21 Cl2 Fe N5'
_chemical_formula_weight         374.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.074(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9087(6)
_cell_length_b                   17.1327(12)
_cell_length_c                   11.0544(6)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      6.17
_cell_volume                     1682.97(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2667
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.77
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.108
_exptl_absorpt_correction_T_max  0.1646
_exptl_absorpt_correction_T_min  0.0617
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       prisms
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0087(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_obs          0.0512
_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/[σ²(Fo²)+(0.0700P)²+0.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1306
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          1883
_reflns_number_total             2491
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101173l.txt
_cod_data_source_block           VG9929
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0524P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0700P)^2^+0.0524P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1683.0(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C13 H21 N5 Cl2 Fe'
_cod_database_code               7010614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.24126(9) 0.88636(4) 0.26874(7) 0.0412(3) Uani 1 d . .
Cl1 Cl 0.4514(2) 0.80814(9) 0.28213(13) 0.0649(4) Uani 1 d . .
Cl2 Cl -0.00773(14) 0.85368(8) 0.23382(13) 0.0561(4) Uani 1 d . .
N1 N 0.2979(4) 1.0033(2) 0.2930(4) 0.0408(9) Uani 1 d . .
C2 C 0.3212(5) 1.0320(3) 0.4052(4) 0.0401(10) Uani 1 d . .
C3 C 0.3797(6) 1.1066(3) 0.4254(5) 0.0497(12) Uani 1 d . .
H3A H 0.3934(6) 1.1266(3) 0.5036(5) 0.060 Uiso 1 calc R .
C4 C 0.4166(8) 1.1499(3) 0.3281(6) 0.0610(14) Uani 1 d . .
H4A H 0.4578(8) 1.1994(3) 0.3398(6) 0.073 Uiso 1 calc R .
C5 C 0.3925(7) 1.1200(3) 0.2123(6) 0.0569(13) Uani 1 d . .
H5A H 0.4157(7) 1.1497(3) 0.1457(6) 0.068 Uiso 1 calc R .
C6 C 0.3336(5) 1.0460(3) 0.1961(5) 0.0430(10) Uani 1 d . .
C7 C 0.2772(5) 0.9794(3) 0.5031(4) 0.0410(10) Uani 1 d . .
N8 N 0.2355(5) 0.9104(2) 0.4704(4) 0.0412(9) Uani 1 d . .
N9 N 0.1841(5) 0.8610(2) 0.5623(4) 0.0489(10) Uani 1 d . .
C10 C 0.3050(6) 1.0073(3) 0.0773(4) 0.0443(11) Uani 1 d . .
N11 N 0.2690(5) 0.9350(2) 0.0791(4) 0.0434(9) Uani 1 d . .
N12 N 0.2423(6) 0.8972(3) -0.0345(4) 0.0538(10) Uani 1 d . .
C13 C 0.2857(7) 1.0081(3) 0.6315(5) 0.0517(12) Uani 1 d . .
H13A H 0.1966(7) 1.0373(3) 0.6452(5) 0.078 Uiso 1 d R .
H13B H 0.3725(7) 1.0409(3) 0.6459(5) 0.078 Uiso 1 d R .
H13C H 0.2934(7) 0.9643(3) 0.6858(5) 0.078 Uiso 1 d R .
C14 C 0.3303(7) 1.0529(3) -0.0368(5) 0.0563(13) Uani 1 d . .
H14A H 0.4186(7) 1.0847(3) -0.0234(5) 0.084 Uiso 1 d R .
H14B H 0.2447(7) 1.0856(3) -0.0572(5) 0.084 Uiso 1 d R .
H14C H 0.3436(7) 1.0172(3) -0.1022(5) 0.084 Uiso 1 d R .
C15 C 0.0253(7) 0.8781(4) 0.5799(5) 0.0624(14) Uani 1 d . .
H15A H 0.0154(7) 0.9316(4) 0.6036(5) 0.094 Uiso 1 calc R .
H15B H -0.0089(7) 0.8447(4) 0.6421(5) 0.094 Uiso 1 calc R .
H15C H -0.0343(7) 0.8690(4) 0.5054(5) 0.094 Uiso 1 calc R .
C16 C 0.2019(8) 0.7799(3) 0.5262(6) 0.065(2) Uani 1 d . .
H16A H 0.3060(8) 0.7697(3) 0.5151(6) 0.098 Uiso 1 calc R .
H16B H 0.1430(8) 0.7704(3) 0.4515(6) 0.098 Uiso 1 calc R .
H16C H 0.1685(8) 0.7461(3) 0.5882(6) 0.098 Uiso 1 calc R .
C17 C 0.2577(9) 0.8137(4) -0.0186(6) 0.069(2) Uani 1 d . .
H17A H 0.3560(9) 0.8021(4) 0.0182(6) 0.104 Uiso 1 calc R .
H17B H 0.2447(9) 0.7884(4) -0.0961(6) 0.104 Uiso 1 calc R .
H17C H 0.1827(9) 0.7953(4) 0.0327(6) 0.104 Uiso 1 calc R .
C18 C 0.0936(8) 0.9168(5) -0.0904(6) 0.074(2) Uani 1 d . .
H18A H 0.0856(8) 0.9724(5) -0.1002(6) 0.110 Uiso 1 calc R .
H18B H 0.0177(8) 0.8989(5) -0.0395(6) 0.110 Uiso 1 calc R .
H18C H 0.0796(8) 0.8921(5) -0.1683(6) 0.110 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N1 Fe N8 73.77(15) . . ?
N1 Fe N11 74.10(15) . . ?
N8 Fe N11 147.73(15) . . ?
N1 Fe Cl2 118.69(11) . . ?
N8 Fe Cl2 96.93(12) . . ?
N11 Fe Cl2 95.80(11) . . ?
N1 Fe Cl1 111.37(12) . . ?
N8 Fe Cl1 96.75(11) . . ?
N11 Fe Cl1 97.52(12) . . ?
Cl2 Fe Cl1 129.95(6) . . ?
C2 N1 C6 120.4(4) . . ?
C2 N1 Fe 119.6(3) . . ?
C6 N1 Fe 119.1(3) . . ?
N1 C2 C3 121.2(5) . . ?
N1 C2 C7 115.0(4) . . ?
C3 C2 C7 123.8(4) . . ?
C4 C3 C2 118.7(5) . . ?
C3 C4 C5 119.9(5) . . ?
C6 C5 C4 119.6(5) . . ?
N1 C6 C5 120.2(5) . . ?
N1 C6 C10 115.3(4) . . ?
C5 C6 C10 124.6(5) . . ?
N8 C7 C2 116.1(4) . . ?
N8 C7 C13 124.2(5) . . ?
C2 C7 C13 119.7(4) . . ?
C7 N8 N9 116.6(4) . . ?
C7 N8 Fe 114.7(3) . . ?
N9 N8 Fe 128.6(3) . . ?
N8 N9 C16 108.9(4) . . ?
N8 N9 C15 109.7(4) . . ?
C16 N9 C15 110.5(5) . . ?
N11 C10 C6 116.5(4) . . ?
N11 C10 C14 124.4(5) . . ?
C6 C10 C14 118.9(4) . . ?
C10 N11 N12 117.0(4) . . ?
C10 N11 Fe 114.3(3) . . ?
N12 N11 Fe 128.6(3) . . ?
N11 N12 C17 109.6(4) . . ?
N11 N12 C18 111.1(5) . . ?
C17 N12 C18 110.8(5) . . ?
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
Fe N1 2.079(4) . ?
Fe N8 2.271(4) . ?
Fe N11 2.285(4) . ?
Fe Cl2 2.294(2) . ?
Fe Cl1 2.299(2) . ?
N1 C2 1.336(6) . ?
N1 C6 1.353(7) . ?
C2 C3 1.393(7) . ?
C2 C7 1.482(7) . ?
C3 C4 1.365(9) . ?
C4 C5 1.381(9) . ?
C5 C6 1.380(7) . ?
C6 C10 1.477(7) . ?
C7 N8 1.284(6) . ?
C7 C13 1.499(7) . ?
N8 N9 1.423(6) . ?
N9 C16 1.458(7) . ?
N9 C15 1.471(8) . ?
C10 N11 1.281(7) . ?
C10 C14 1.513(7) . ?
N11 N12 1.418(6) . ?
N12 C17 1.447(8) . ?
N12 C18 1.461(8) . ?
