#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:51:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180017 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/11/7031191.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_7031191
loop_
_publ_author_name
'Zuo, Zhenyu'
'Sun, Hongjian'
'Wang, Lin'
'Li, Xiaoyan'
_publ_section_title
;
 Hydrosilylation of aldehydes and ketones catalyzed by hydrido iron
 complexes bearing imine ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11716
_journal_page_last               11722
_journal_paper_doi               10.1039/c4dt00944d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C23 H40 Fe N O P3'
_chemical_formula_weight         495.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.694(4)
_cell_length_b                   9.5613(19)
_cell_length_c                   33.263(7)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.42
_cell_volume                     5626(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.8997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1501P)²+4.2083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                3085
_reflns_number_total             4895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00944d2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031191--7031192.cif.
;
_cod_original_cell_volume        5626.1(19)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7031191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.1522(5) 0.5558(8) 0.0285(2) 0.068(2) Uani 1 1 d .
H1A H -0.1641 0.6460 0.0174 0.102 Uiso 1 1 calc R
H1B H -0.1821 0.4856 0.0150 0.102 Uiso 1 1 calc R
H1C H -0.0996 0.5363 0.0251 0.102 Uiso 1 1 calc R
C2 C -0.0018(4) 0.8872(7) 0.17213(18) 0.0427(16) Uani 1 1 d .
C3 C -0.0069(4) 0.8965(7) 0.21590(18) 0.0446(16) Uani 1 1 d .
C4 C 0.0578(10) 0.8953(14) 0.2405(4) 0.055(4) Uani 0.50 1 d P
H4 H 0.1054 0.8837 0.2276 0.067 Uiso 0.50 1 d PR
C4A C -0.0001(10) 0.7766(16) 0.2403(4) 0.062(4) Uani 0.50 1 d P
H4A H 0.0058 0.6858 0.2285 0.075 Uiso 0.50 1 d PR
C5 C 0.0576(13) 0.9090(18) 0.2790(5) 0.074(5) Uani 0.50 1 d P
H5 H 0.1039 0.9131 0.2946 0.088 Uiso 0.50 1 d PR
C5A C 0.0010(10) 0.7911(17) 0.2806(4) 0.064(4) Uani 0.50 1 d P
H5A H 0.0062 0.7109 0.2978 0.077 Uiso 0.50 1 d PR
C6 C -0.0114(8) 0.9182(9) 0.2970(2) 0.082(3) Uani 1 1 d .
H6 H -0.0130 0.9182 0.3259 0.098 Uiso 1 1 d R
C7 C -0.0816(12) 0.9234(16) 0.2745(5) 0.069(5) Uani 0.50 1 d P
H7 H -0.1289 0.9392 0.2874 0.083 Uiso 0.50 1 d PR
C7A C -0.0216(10) 1.0329(16) 0.2731(4) 0.060(4) Uani 0.50 1 d P
H7A H -0.0353 1.1211 0.2846 0.072 Uiso 0.50 1 d PR
C8 C -0.0775(10) 0.9114(14) 0.2341(4) 0.058(4) Uani 0.50 1 d P
H8 H -0.1228 0.9105 0.2177 0.070 Uiso 0.50 1 d PR
C8A C -0.0181(10) 1.0211(14) 0.2330(4) 0.058(4) Uani 0.50 1 d P
H8A H -0.0193 1.1036 0.2165 0.070 Uiso 0.50 1 d PR
C9 C -0.0749(5) 1.1854(10) 0.1139(2) 0.072(2) Uani 1 1 d .
H9A H -0.0405 1.2493 0.1270 0.108 Uiso 1 1 calc R
H9B H -0.0941 1.1209 0.1333 0.108 Uiso 1 1 calc R
H9C H -0.1161 1.2366 0.1018 0.108 Uiso 1 1 calc R
C10 C -0.1052(4) 1.0303(9) 0.0455(2) 0.061(2) Uani 1 1 d .
H10A H -0.1316 0.9586 0.0597 0.091 Uiso 1 1 calc R
H10B H -0.0874 0.9931 0.0206 0.091 Uiso 1 1 calc R
H10C H -0.1388 1.1071 0.0400 0.091 Uiso 1 1 calc R
C11 C -0.0005(5) 1.2311(8) 0.0422(2) 0.065(2) Uani 1 1 d .
H11A H -0.0249 1.3158 0.0504 0.097 Uiso 1 1 calc R
H11B H -0.0163 1.2082 0.0152 0.097 Uiso 1 1 calc R
H11C H 0.0533 1.2440 0.0433 0.097 Uiso 1 1 calc R
C12 C 0.1362(4) 1.2486(8) 0.1232(2) 0.063(2) Uani 1 1 d .
H12A H 0.1292 1.2333 0.1514 0.094 Uiso 1 1 calc R
H12B H 0.0918 1.2922 0.1117 0.094 Uiso 1 1 calc R
H12C H 0.1791 1.3084 0.1196 0.094 Uiso 1 1 calc R
C13 C 0.2354(4) 1.0329(9) 0.1284(3) 0.066(2) Uani 1 1 d .
H13A H 0.2598 0.9549 0.1160 0.099 Uiso 1 1 calc R
H13B H 0.2205 1.0073 0.1550 0.099 Uiso 1 1 calc R
H13C H 0.2698 1.1104 0.1300 0.099 Uiso 1 1 calc R
C14 C 0.1979(5) 1.1399(9) 0.0534(2) 0.066(2) Uani 1 1 d .
H14A H 0.2399 1.1991 0.0605 0.099 Uiso 1 1 calc R
H14B H 0.1625 1.1910 0.0368 0.099 Uiso 1 1 calc R
H14C H 0.2157 1.0599 0.0389 0.099 Uiso 1 1 calc R
C15 C 0.2052(4) 0.7582(9) 0.0583(3) 0.073(2) Uani 1 1 d .
H15A H 0.2391 0.8300 0.0677 0.109 Uiso 1 1 calc R
H15B H 0.1894 0.7779 0.0311 0.109 Uiso 1 1 calc R
H15C H 0.2305 0.6694 0.0593 0.109 Uiso 1 1 calc R
C16 C 0.1625(5) 0.6796(9) 0.1348(2) 0.074(2) Uani 1 1 d .
H16A H 0.1913 0.5978 0.1284 0.111 Uiso 1 1 calc R
H16B H 0.1224 0.6544 0.1524 0.111 Uiso 1 1 calc R
H16C H 0.1949 0.7470 0.1479 0.111 Uiso 1 1 calc R
C17 C 0.0811(5) 0.5959(8) 0.0680(3) 0.072(2) Uani 1 1 d .
H17A H 0.1179 0.5222 0.0679 0.108 Uiso 1 1 calc R
H17B H 0.0642 0.6150 0.0410 0.108 Uiso 1 1 calc R
H17C H 0.0389 0.5678 0.0837 0.108 Uiso 1 1 calc R
C18 C -0.1263(4) 0.6411(7) 0.09383(19) 0.0459(16) Uani 1 1 d .
C19 C -0.0731(4) 0.7315(7) 0.08028(19) 0.0460(17) Uani 1 1 d .
H19 H -0.0664 0.7396 0.0527 0.055 Uiso 1 1 calc R
C20 C -0.0286(4) 0.8118(7) 0.10622(17) 0.0443(16) Uani 1 1 d .
C21 C -0.0460(4) 0.8010(7) 0.14659(18) 0.0405(15) Uani 1 1 d .
C22 C -0.1017(4) 0.7087(8) 0.1597(2) 0.0530(19) Uani 1 1 d .
H22 H -0.1116 0.7024 0.1869 0.064 Uiso 1 1 calc R
C23 C -0.1413(4) 0.6287(8) 0.1332(2) 0.0516(18) Uani 1 1 d .
H23 H -0.1780 0.5666 0.1419 0.062 Uiso 1 1 calc R
Fe1 Fe 0.05558(5) 0.93829(9) 0.09616(3) 0.0379(3) Uani 1 1 d .
H1 H 0.056(4) 0.915(6) 0.0515(18) 0.053(19) Uiso 1 1 d .
N1 N 0.0494(3) 0.9550(6) 0.15270(16) 0.0440(14) Uani 1 1 d .
H1D H 0.0807 1.0081 0.1656 0.053 Uiso 1 1 calc R
O1 O -0.1680(3) 0.5550(5) 0.06886(16) 0.0652(15) Uani 1 1 d .
P1 P 0.15204(10) 1.08254(18) 0.09851(5) 0.0444(5) Uani 1 1 d .
P2 P -0.02605(10) 1.09024(19) 0.07565(5) 0.0440(5) Uani 1 1 d .
P3 P 0.12350(11) 0.75298(19) 0.08984(5) 0.0464(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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 C1 H1A 109.5
O1 C1 H1B 109.5
H1A C1 H1B 109.5
O1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N1 C2 C21 112.1(6)
N1 C2 C3 121.2(6)
C21 C2 C3 125.9(6)
C8A C3 C4A 119.3(9)
C4 C3 C8 118.3(10)
C4 C3 C2 121.2(9)
C8 C3 C2 120.5(9)
C5 C4 C3 124.7(17)
C5 C4 H4 118.3
C3 C4 H4 117.0
C5A C4A C3 119.3(13)
C5A C4A H4A 120.0
C4 C5 C6 117.4(17)
C4 C5 H5 121.6
C6 C5 H5 121.0
C4A C5A C6 119.5(13)
C4A C5A H5A 120.7
C5A C6 C7A 120.4(11)
C5 C6 C7 122.7(11)
C5 C6 H6 118.9
C7 C6 H6 118.3
C8 C7 C6 116.5(17)
C8 C7 H7 121.6
C6 C7 H7 121.8
C8A C7A C6 120.6(13)
C6 C7A H7A 120.1
C7 C8 C3 120.3(16)
C7 C8 H8 120.1
C3 C8 H8 119.7
C7A C8A C3 120.6(13)
C3 C8A H8A 119.3
P2 C9 H9A 109.5
P2 C9 H9B 109.5
H9A C9 H9B 109.5
P2 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
P2 C10 H10A 109.5
P2 C10 H10B 109.5
H10A C10 H10B 109.5
P2 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
P2 C11 H11A 109.5
P2 C11 H11B 109.5
H11A C11 H11B 109.5
P2 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
P1 C12 H12A 109.5
P1 C12 H12B 109.5
H12A C12 H12B 109.5
P1 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
P1 C13 H13A 109.5
P1 C13 H13B 109.5
H13A C13 H13B 109.5
P1 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
P1 C14 H14A 109.5
P1 C14 H14B 109.5
H14A C14 H14B 109.5
P1 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
P3 C15 H15A 109.5
P3 C15 H15B 109.5
H15A C15 H15B 109.5
P3 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
P3 C16 H16A 109.5
P3 C16 H16B 109.5
H16A C16 H16B 109.5
P3 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
P3 C17 H17A 109.5
P3 C17 H17B 109.5
H17A C17 H17B 109.5
P3 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C23 C18 C19 122.1(6)
C23 C18 O1 114.9(6)
C19 C18 O1 123.0(6)
C18 C19 C20 122.1(6)
C18 C19 H19 118.9
C20 C19 H19 118.9
C19 C20 C21 115.2(6)
C19 C20 Fe1 131.3(5)
C21 C20 Fe1 113.5(5)
C20 C21 C22 121.4(6)
C20 C21 C2 113.9(6)
C22 C21 C2 124.7(6)
C23 C22 C21 120.8(6)
C23 C22 H22 119.6
C21 C22 H22 119.6
C18 C23 C22 118.2(7)
C18 C23 H23 120.9
C22 C23 H23 120.9
N1 Fe1 C20 79.7(2)
N1 Fe1 P2 101.78(17)
C20 Fe1 P2 87.9(2)
N1 Fe1 P3 102.30(17)
C20 Fe1 P3 86.4(2)
P2 Fe1 P3 153.86(8)
N1 Fe1 P1 88.50(18)
C20 Fe1 P1 168.10(18)
P2 Fe1 P1 95.91(8)
P3 Fe1 P1 94.89(8)
N1 Fe1 H1 176(2)
C20 Fe1 H1 96(3)
P2 Fe1 H1 79(2)
P3 Fe1 H1 76(2)
P1 Fe1 H1 96(3)
C2 N1 Fe1 120.6(5)
C2 N1 H1D 119.7
Fe1 N1 H1D 119.7
C18 O1 C1 118.0(6)
C14 P1 C12 100.8(4)
C14 P1 C13 99.2(4)
C12 P1 C13 96.4(4)
C14 P1 Fe1 121.6(3)
C12 P1 Fe1 116.0(3)
C13 P1 Fe1 118.4(3)
C9 P2 C10 100.1(4)
C9 P2 C11 100.7(4)
C10 P2 C11 95.6(4)
C9 P2 Fe1 116.6(3)
C10 P2 Fe1 118.1(3)
C11 P2 Fe1 121.5(3)
C16 P3 C15 101.6(4)
C16 P3 C17 99.2(4)
C15 P3 C17 96.7(4)
C16 P3 Fe1 116.7(3)
C15 P3 Fe1 119.3(3)
C17 P3 Fe1 119.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.372(9)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 N1 1.304(9)
C2 C21 1.412(9)
C2 C3 1.464(8)
C3 C8A 1.337(15)
C3 C4 1.390(17)
C3 C4A 1.407(15)
C3 C8 1.409(18)
C4 C5 1.28(2)
C4 H4 0.9600
C4A C5A 1.352(19)
C4A H4A 0.9600
C5 C6 1.38(2)
C5 H5 0.9599
C5A C6 1.352(18)
C5A H5A 0.9599
C6 C7A 1.362(17)
C6 C7 1.44(2)
C6 H6 0.9600
C7 C8 1.36(2)
C7 H7 0.9603
C7A C8A 1.335(19)
C7A H7A 0.9599
C8 H8 0.9598
C8A H8A 0.9600
C9 P2 1.801(7)
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
C10 P2 1.801(7)
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
C11 P2 1.810(7)
C11 H11A 0.9600
C11 H11B 0.9600
C11 H11C 0.9600
C12 P1 1.813(8)
C12 H12A 0.9600
C12 H12B 0.9600
C12 H12C 0.9600
C13 P1 1.826(8)
C13 H13A 0.9600
C13 H13B 0.9600
C13 H13C 0.9600
C14 P1 1.810(7)
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C15 P3 1.806(8)
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600
C16 P3 1.775(8)
C16 H16A 0.9600
C16 H16B 0.9600
C16 H16C 0.9600
C17 P3 1.820(8)
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
C18 C23 1.346(9)
C18 C19 1.364(9)
C18 O1 1.373(8)
C19 C20 1.386(9)
C19 H19 0.9300
C20 C21 1.389(9)
C20 Fe1 1.954(7)
C21 C22 1.399(9)
C22 C23 1.353(9)
C22 H22 0.9300
C23 H23 0.9300
Fe1 N1 1.893(5)
Fe1 P2 2.149(2)
Fe1 P3 2.154(2)
Fe1 P1 2.194(2)
Fe1 H1 1.48(6)
N1 H1D 0.8600
