#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:05:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050599.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_7050599
loop_
_publ_author_name
'Kay Lee, Hung'
'Suet Lam, Tung'
'Lam, Chi-Keung'
'Li, Hung-Wing'
'Man Fung, Sze'
_publ_section_title
;
 Synthesis and structural characterisation of divalent transition metal
 complexes containing an unsymmetrical benzamidinate ligandElectronic
 supplementary information (ESI) available: inclination angles in
 complexes 1?6. See http://www.rsc.org/suppdata/nj/b3/b303527a//
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1310
_journal_paper_doi               10.1039/b303527a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C24 H39 Cl Fe N4 Si'
_chemical_formula_weight         502.98
_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                92.056(2)
_cell_angle_beta                 98.285(2)
_cell_angle_gamma                101.881(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9613(8)
_cell_length_b                   10.0530(10)
_cell_length_c                   18.0261(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1393.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD Diffractometer'
_diffrn_measurement_method       'Omega scan'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9892
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.697
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0424
_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)+(0.0493P)²+0.0000P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3894
_reflns_number_total             6618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303527a.txt
_cod_data_source_block           Compound_3
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050599
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 0.48747(4) 0.37167(3) 0.298554(19) 0.04245(12) Uani 1 1 d . . .
Si1 Si 0.21822(11) 0.06125(8) 0.36505(4) 0.0589(2) Uani 1 1 d . . .
Cl1 Cl 0.30826(10) 0.50832(8) 0.32821(5) 0.0759(2) Uani 1 1 d . . .
N1 N 0.4225(2) 0.24200(18) 0.20130(11) 0.0430(5) Uani 1 1 d . . .
N2 N 0.3412(3) 0.15606(18) 0.30655(11) 0.0446(5) Uani 1 1 d . . .
N3 N 0.7030(3) 0.5320(2) 0.26089(15) 0.0680(7) Uani 1 1 d . . .
N4 N 0.7060(3) 0.3741(2) 0.38917(12) 0.0584(6) Uani 1 1 d . . .
C1 C 0.3402(3) 0.1380(2) 0.23333(13) 0.0398(5) Uani 1 1 d . . .
C2 C 0.2462(3) 0.0075(2) 0.18828(13) 0.0402(5) Uani 1 1 d . . .
C3 C 0.1176(3) 0.0079(2) 0.12815(14) 0.0487(6) Uani 1 1 d . . .
H3A H 0.0906 0.0900 0.1140 0.058 Uiso 1 1 calc R . .
C4 C 0.0283(4) -0.1127(3) 0.08875(16) 0.0607(7) Uani 1 1 d . . .
H4A H -0.0589 -0.1114 0.0486 0.073 Uiso 1 1 calc R . .
C5 C 0.0682(4) -0.2336(3) 0.10873(17) 0.0640(8) Uani 1 1 d . . .
H5A H 0.0087 -0.3145 0.0820 0.077 Uiso 1 1 calc R . .
C6 C 0.1957(4) -0.2360(3) 0.16814(18) 0.0634(8) Uani 1 1 d . . .
H6A H 0.2222 -0.3185 0.1819 0.076 Uiso 1 1 calc R . .
C7 C 0.2850(3) -0.1162(2) 0.20765(16) 0.0528(7) Uani 1 1 d . . .
H7A H 0.3720 -0.1184 0.2477 0.063 Uiso 1 1 calc R . .
C8 C 0.4446(3) 0.2383(2) 0.12408(14) 0.0442(6) Uani 1 1 d . . .
C9 C 0.5624(4) 0.1688(3) 0.09906(16) 0.0570(7) Uani 1 1 d . . .
C10 C 0.5897(4) 0.1779(3) 0.0246(2) 0.0763(9) Uani 1 1 d . . .
H10A H 0.6658 0.1302 0.0067 0.092 Uiso 1 1 calc R . .
C11 C 0.5072(5) 0.2550(3) -0.02237(18) 0.0811(10) Uani 1 1 d . . .
H11A H 0.5289 0.2609 -0.0716 0.097 Uiso 1 1 calc R . .
C12 C 0.3919(4) 0.3246(3) 0.00233(17) 0.0670(8) Uani 1 1 d . . .
H12A H 0.3359 0.3770 -0.0303 0.080 Uiso 1 1 calc R . .
C13 C 0.3586(3) 0.3170(2) 0.07540(15) 0.0505(6) Uani 1 1 d . . .
C14 C 0.2306(4) 0.3921(3) 0.10173(17) 0.0689(8) Uani 1 1 d . . .
H14A H 0.1854 0.4410 0.0615 0.103 Uiso 1 1 calc R . .
H14B H 0.2878 0.4551 0.1434 0.103 Uiso 1 1 calc R . .
H14C H 0.1370 0.3280 0.1171 0.103 Uiso 1 1 calc R . .
C15 C 0.6628(4) 0.0883(3) 0.15013(19) 0.0791(9) Uani 1 1 d . . .
H15A H 0.6288 0.0913 0.1990 0.119 Uiso 1 1 calc R . .
H15B H 0.7848 0.1267 0.1540 0.119 Uiso 1 1 calc R . .
H15C H 0.6391 -0.0045 0.1300 0.119 Uiso 1 1 calc R . .
C16 C 0.3124(6) -0.0836(3) 0.4026(2) 0.1127(15) Uani 1 1 d . . .
H16A H 0.3163 -0.1462 0.3616 0.169 Uiso 1 1 calc R . .
H16B H 0.2412 -0.1299 0.4364 0.169 Uiso 1 1 calc R . .
H16C H 0.4279 -0.0490 0.4288 0.169 Uiso 1 1 calc R . .
C17 C 0.2150(4) 0.1765(3) 0.44801(17) 0.0783(9) Uani 1 1 d . . .
H17A H 0.1682 0.2530 0.4314 0.117 Uiso 1 1 calc R . .
H17B H 0.3312 0.2082 0.4742 0.117 Uiso 1 1 calc R . .
H17C H 0.1439 0.1277 0.4811 0.117 Uiso 1 1 calc R . .
C18 C -0.0104(4) -0.0068(3) 0.3196(2) 0.0905(11) Uani 1 1 d . . .
H18A H -0.0598 0.0666 0.2999 0.136 Uiso 1 1 calc R . .
H18B H -0.0769 -0.0492 0.3561 0.136 Uiso 1 1 calc R . .
H18C H -0.0125 -0.0727 0.2795 0.136 Uiso 1 1 calc R . .
C21 C 0.6606(5) 0.4264(4) 0.45875(17) 0.1037(13) Uani 1 1 d . . .
H21A H 0.7538 0.4283 0.4993 0.156 Uiso 1 1 calc R . .
H21B H 0.5567 0.3683 0.4697 0.156 Uiso 1 1 calc R . .
H21C H 0.6416 0.5170 0.4529 0.156 Uiso 1 1 calc R . .
C22 C 0.7353(5) 0.2363(4) 0.4013(2) 0.1053(13) Uani 1 1 d . . .
H22A H 0.8309 0.2410 0.4410 0.158 Uiso 1 1 calc R . .
H22B H 0.7614 0.1976 0.3560 0.158 Uiso 1 1 calc R . .
H22C H 0.6326 0.1803 0.4147 0.158 Uiso 1 1 calc R . .
C23 C 0.8660(4) 0.4613(4) 0.37165(19) 0.0890(11) Uani 1 1 d . . .
H23A H 0.9249 0.4074 0.3427 0.107 Uiso 1 1 calc R . .
H23B H 0.9430 0.4959 0.4181 0.107 Uiso 1 1 calc R . .
C24 C 0.8288(4) 0.5769(3) 0.32865(19) 0.0841(10) Uani 1 1 d . . .
H24A H 0.7842 0.6374 0.3602 0.101 Uiso 1 1 calc R . .
H24B H 0.9359 0.6278 0.3149 0.101 Uiso 1 1 calc R . .
C25 C 0.6407(5) 0.6464(4) 0.2286(3) 0.147(2) Uani 1 1 d . . .
H25A H 0.7360 0.7097 0.2140 0.221 Uiso 1 1 calc R . .
H25B H 0.5907 0.6908 0.2652 0.221 Uiso 1 1 calc R . .
H25C H 0.5543 0.6142 0.1854 0.221 Uiso 1 1 calc R . .
C26 C 0.7884(5) 0.4719(4) 0.2042(2) 0.1153(15) Uani 1 1 d . . .
H26A H 0.8780 0.5410 0.1897 0.173 Uiso 1 1 calc R . .
H26B H 0.7040 0.4359 0.1608 0.173 Uiso 1 1 calc R . .
H26C H 0.8387 0.4000 0.2252 0.173 Uiso 1 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 0.0033 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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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 Fe1 N4 125.83(8) . . ?
N1 Fe1 N2 61.87(7) . . ?
N4 Fe1 N2 98.04(8) . . ?
N1 Fe1 Cl1 120.92(6) . . ?
N4 Fe1 Cl1 112.74(7) . . ?
N2 Fe1 Cl1 105.71(6) . . ?
N1 Fe1 N3 98.57(9) . . ?
N4 Fe1 N3 78.58(9) . . ?
N2 Fe1 N3 153.54(9) . . ?
Cl1 Fe1 N3 99.67(7) . . ?
N2 Si1 C18 112.64(13) . . ?
N2 Si1 C17 107.18(12) . . ?
C18 Si1 C17 108.10(15) . . ?
N2 Si1 C16 113.37(16) . . ?
C18 Si1 C16 108.76(18) . . ?
C17 Si1 C16 106.47(16) . . ?
C1 N1 C8 123.83(19) . . ?
C1 N1 Fe1 95.06(14) . . ?
C8 N1 Fe1 141.09(15) . . ?
C1 N2 Si1 130.21(17) . . ?
C1 N2 Fe1 86.98(14) . . ?
Si1 N2 Fe1 139.92(11) . . ?
C25 N3 C24 110.7(3) . . ?
C25 N3 C26 107.5(3) . . ?
C24 N3 C26 109.1(3) . . ?
C25 N3 Fe1 113.2(2) . . ?
C24 N3 Fe1 104.92(19) . . ?
C26 N3 Fe1 111.35(18) . . ?
C21 N4 C22 107.3(3) . . ?
C21 N4 C23 110.3(3) . . ?
C22 N4 C23 109.4(3) . . ?
C21 N4 Fe1 107.78(18) . . ?
C22 N4 Fe1 111.63(19) . . ?
C23 N4 Fe1 110.37(18) . . ?
N1 C1 N2 116.0(2) . . ?
N1 C1 C2 121.5(2) . . ?
N2 C1 C2 122.5(2) . . ?
C3 C2 C7 118.4(2) . . ?
C3 C2 C1 121.1(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 120.1(2) . . ?
C5 C6 C7 120.1(3) . . ?
C6 C7 C2 120.7(3) . . ?
C9 C8 C13 120.3(2) . . ?
C9 C8 N1 120.7(2) . . ?
C13 C8 N1 118.7(2) . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 C15 122.1(3) . . ?
C10 C9 C15 119.5(3) . . ?
C11 C10 C9 121.2(3) . . ?
C10 C11 C12 120.5(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 C8 119.2(3) . . ?
C12 C13 C14 120.0(3) . . ?
C8 C13 C14 120.8(2) . . ?
N4 C23 C24 111.7(3) . . ?
N3 C24 C23 112.0(3) . . ?
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 N1 2.0825(19) . ?
Fe1 N4 2.204(2) . ?
Fe1 N2 2.2597(19) . ?
Fe1 Cl1 2.2766(8) . ?
Fe1 N3 2.297(2) . ?
Si1 N2 1.722(2) . ?
Si1 C18 1.863(3) . ?
Si1 C17 1.865(3) . ?
Si1 C16 1.875(3) . ?
N1 C1 1.314(3) . ?
N1 C8 1.428(3) . ?
N2 C1 1.325(3) . ?
N3 C25 1.451(4) . ?
N3 C24 1.456(4) . ?
N3 C26 1.482(4) . ?
N4 C21 1.464(4) . ?
N4 C22 1.470(4) . ?
N4 C23 1.472(4) . ?
C1 C2 1.512(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.386(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.366(4) . ?
C5 C6 1.370(4) . ?
C6 C7 1.379(3) . ?
C8 C9 1.392(4) . ?
C8 C13 1.402(3) . ?
C9 C10 1.394(4) . ?
C9 C15 1.500(4) . ?
C10 C11 1.359(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.382(4) . ?
C13 C14 1.504(4) . ?
C23 C24 1.476(4) . ?
