#------------------------------------------------------------------------------
#$Date: 2018-09-09 05:55:53 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/27/7102768.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_7102768
loop_
_publ_author_name
'Chowdhury, Rajoshree Roy'
'Crane, Angela K.'
'Fowler, Candace'
'Kwong, Philip'
'Kozak, Christopher M.'
_publ_section_title
;
 Iron(III) amine-bis(phenolate) complexes as catalysts for the coupling of
 alkyl halides with aryl Grignard reagents
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              94
_journal_page_last               96
_journal_paper_doi               10.1039/b713647a
_journal_year                    2008
_chemical_formula_sum            'C29 H43 N O3'
_chemical_formula_weight         453.64
_chemical_name_common            'L1H2, H2(O2NO)BuMe'
_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                101.931(6)
_cell_angle_beta                 107.410(5)
_cell_angle_gamma                104.170(6)
_cell_formula_units_Z            2
_cell_length_a                   10.453(4)
_cell_length_b                   11.703(4)
_cell_length_c                   12.508(4)
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.5601
_cell_measurement_theta_min      2.1617
_cell_volume                     1349.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13194
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+0.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                5519
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713647a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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               7102768
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
O1 O 1.03240(12) 0.42890(11) 0.28217(10) 0.0315(3) Uani 1 1 d . . .
H40 H 0.9591 0.4643 0.2599 0.031 Uiso 1 1 d . . .
O2 O 0.76053(13) 0.27005(12) 0.03159(10) 0.0350(3) Uani 1 1 d . . .
H41 H 0.7794 0.3127 0.1081 0.031 Uiso 1 1 d . . .
O3 O 0.87455(13) 0.57032(12) 0.19118(12) 0.0394(3) Uani 1 1 d . . .
N1 N 0.71499(14) 0.37153(12) 0.22797(11) 0.0251(3) Uani 1 1 d . . .
C1 C 0.61336(17) 0.24521(15) 0.19105(13) 0.0271(3) Uani 1 1 d . . .
H1 H 0.5395 0.2475 0.2251 0.032 Uiso 1 1 calc R . .
H2 H 0.6641 0.1915 0.2233 0.032 Uiso 1 1 calc R . .
C2 C 0.54182(16) 0.18873(14) 0.05852(13) 0.0255(3) Uani 1 1 d . . .
C3 C 0.39878(17) 0.11773(14) 0.01042(14) 0.0283(3) Uani 1 1 d . . .
H3 H 0.3466 0.1101 0.0605 0.034 Uiso 1 1 calc R . .
C4 C 0.33071(18) 0.05763(15) -0.10974(15) 0.0320(4) Uani 1 1 d . . .
C5 C 0.40997(19) 0.07051(15) -0.18079(14) 0.0326(4) Uani 1 1 d . . .
H4 H 0.3641 0.0292 -0.2628 0.039 Uiso 1 1 calc R . .
C6 C 0.55402(19) 0.14137(15) -0.13767(14) 0.0312(4) Uani 1 1 d . . .
C7 C 0.61895(17) 0.20062(14) -0.01519(14) 0.0273(3) Uani 1 1 d . . .
C8 C 0.1752(2) -0.01912(18) -0.16033(18) 0.0444(5) Uani 1 1 d . . .
H5 H 0.1246 0.0205 -0.1181 0.053 Uiso 1 1 calc R . .
H6 H 0.1649 -0.1020 -0.1519 0.053 Uiso 1 1 calc R . .
H7 H 0.1353 -0.0256 -0.2438 0.053 Uiso 1 1 calc R . .
C9 C 0.6389(2) 0.15212(17) -0.21867(16) 0.0397(4) Uani 1 1 d . . .
C10 C 0.5471(3) 0.0780(2) -0.34778(18) 0.0585(6) Uani 1 1 d . . .
H8 H 0.4763 0.1162 -0.3785 0.070 Uiso 1 1 calc R . .
H9 H 0.4990 -0.0072 -0.3528 0.070 Uiso 1 1 calc R . .
H10 H 0.6077 0.0776 -0.3943 0.070 Uiso 1 1 calc R . .
C11 C 0.6965(3) 0.2881(2) -0.2146(2) 0.0513(5) Uani 1 1 d . . .
H11 H 0.6193 0.3234 -0.2269 0.062 Uiso 1 1 calc R . .
H12 H 0.7352 0.2921 -0.2766 0.062 Uiso 1 1 calc R . .
H13 H 0.7715 0.3351 -0.1378 0.062 Uiso 1 1 calc R . .
C12 C 0.7626(2) 0.1018(2) -0.18013(19) 0.0471(5) Uani 1 1 d . . .
H14 H 0.8130 0.1367 -0.0949 0.057 Uiso 1 1 calc R . .
H15 H 0.8282 0.1253 -0.2199 0.057 Uiso 1 1 calc R . .
H16 H 0.7254 0.0115 -0.2011 0.057 Uiso 1 1 calc R . .
C13 C 0.64478(17) 0.45787(15) 0.18942(14) 0.0290(3) Uani 1 1 d . . .
H17 H 0.5803 0.4684 0.2320 0.035 Uiso 1 1 calc R . .
H18 H 0.5863 0.4220 0.1045 0.035 Uiso 1 1 calc R . .
C14 C 0.74905(19) 0.58440(16) 0.21044(16) 0.0363(4) Uani 1 1 d . . .
H19 H 0.7756 0.6374 0.2926 0.044 Uiso 1 1 calc R . .
C15 C 0.6897(2) 0.64982(18) 0.12286(19) 0.0435(5) Uani 1 1 d . . .
H20 H 0.5852 0.6264 0.0975 0.052 Uiso 1 1 calc R . .
H21 H 0.7321 0.7408 0.1570 0.052 Uiso 1 1 calc R . .
C16 C 0.7333(3) 0.6034(3) 0.0220(2) 0.0556(6) Uani 1 1 d . . .
H42 H 0.7386 0.6615 -0.0252 0.067 Uiso 1 1 calc R . .
H43 H 0.6669 0.5208 -0.0298 0.067 Uiso 1 1 calc R . .
C17 C 0.8794(2) 0.5976(2) 0.0856(2) 0.0492(5) Uani 1 1 d . . .
H22 H 0.9000 0.5320 0.0363 0.059 Uiso 1 1 calc R . .
H23 H 0.9538 0.6776 0.1044 0.059 Uiso 1 1 calc R . .
C18 C 0.79487(17) 0.41409(15) 0.35625(13) 0.0277(3) Uani 1 1 d . . .
H24 H 0.7270 0.4016 0.3969 0.033 Uiso 1 1 calc R . .
H25 H 0.8472 0.5038 0.3812 0.033 Uiso 1 1 calc R . .
C19 C 0.89842(16) 0.34707(14) 0.39315(13) 0.0258(3) Uani 1 1 d . . .
C20 C 1.01334(16) 0.35899(14) 0.35486(12) 0.0247(3) Uani 1 1 d . . .
C21 C 1.11302(16) 0.29890(14) 0.39106(13) 0.0259(3) Uani 1 1 d . . .
C22 C 1.09176(17) 0.22758(15) 0.46523(13) 0.0286(3) Uani 1 1 d . . .
H26 H 1.1579 0.1865 0.4904 0.034 Uiso 1 1 calc R . .
C23 C 0.97871(18) 0.21355(15) 0.50414(14) 0.0299(3) Uani 1 1 d . . .
C24 C 0.88335(17) 0.27479(15) 0.46709(13) 0.0286(3) Uani 1 1 d . . .
H27 H 0.8058 0.2672 0.4929 0.034 Uiso 1 1 calc R . .
C25 C 1.23755(17) 0.30873(16) 0.34796(15) 0.0307(3) Uani 1 1 d . . .
C26 C 1.32654(19) 0.44473(18) 0.3753(2) 0.0424(4) Uani 1 1 d . . .
H28 H 1.2634 0.4942 0.3622 0.051 Uiso 1 1 calc R . .
H29 H 1.3807 0.4503 0.3236 0.051 Uiso 1 1 calc R . .
H30 H 1.3922 0.4762 0.4575 0.051 Uiso 1 1 calc R . .
C27 C 1.3391(2) 0.2457(2) 0.40801(18) 0.0427(4) Uani 1 1 d . . .
H31 H 1.3652 0.2754 0.4933 0.051 Uiso 1 1 calc R . .
H32 H 1.4248 0.2657 0.3891 0.051 Uiso 1 1 calc R . .
H33 H 1.2919 0.1559 0.3798 0.051 Uiso 1 1 calc R . .
C28 C 1.1791(2) 0.2440(2) 0.21467(16) 0.0414(4) Uani 1 1 d . . .
H34 H 1.1312 0.2931 0.1731 0.050 Uiso 1 1 calc R . .
H35 H 1.1112 0.1617 0.1966 0.050 Uiso 1 1 calc R . .
H36 H 1.2575 0.2359 0.1895 0.050 Uiso 1 1 calc R . .
C29 C 0.9612(2) 0.13621(19) 0.58516(17) 0.0420(4) Uani 1 1 d . . .
H37 H 0.9929 0.1906 0.6656 0.050 Uiso 1 1 calc R . .
H38 H 1.0183 0.0813 0.5829 0.050 Uiso 1 1 calc R . .
H39 H 0.8610 0.0866 0.5594 0.050 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'
O O 0.0106 0.0060 '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
C17 O3 C14 110.51(14) . . ?
C13 N1 C1 111.69(12) . . ?
C13 N1 C18 112.06(12) . . ?
C1 N1 C18 110.63(12) . . ?
N1 C1 C2 113.50(13) . . ?
C3 C2 C7 119.52(14) . . ?
C3 C2 C1 119.10(14) . . ?
C7 C2 C1 121.28(14) . . ?
C2 C3 C4 121.24(15) . . ?
C5 C4 C3 118.04(15) . . ?
C5 C4 C8 121.51(16) . . ?
C3 C4 C8 120.45(17) . . ?
C4 C5 C6 123.37(15) . . ?
C5 C6 C7 116.71(15) . . ?
C5 C6 C9 121.95(15) . . ?
C7 C6 C9 121.32(16) . . ?
O2 C7 C2 119.95(14) . . ?
O2 C7 C6 118.93(14) . . ?
C2 C7 C6 121.12(15) . . ?
C6 C9 C12 109.79(15) . . ?
C6 C9 C10 112.13(18) . . ?
C12 C9 C10 107.67(17) . . ?
C6 C9 C11 110.22(15) . . ?
C12 C9 C11 109.97(18) . . ?
C10 C9 C11 106.99(17) . . ?
N1 C13 C14 113.02(13) . . ?
O3 C14 C13 109.88(14) . . ?
O3 C14 C15 104.69(16) . . ?
C13 C14 C15 112.40(15) . . ?
C16 C15 C14 102.69(16) . . ?
C15 C16 C17 102.07(18) . . ?
O3 C17 C16 105.76(17) . . ?
N1 C18 C19 112.73(12) . . ?
C24 C19 C20 119.36(14) . . ?
C24 C19 C18 120.57(14) . . ?
C20 C19 C18 120.06(14) . . ?
O1 C20 C19 121.43(14) . . ?
O1 C20 C21 117.97(13) . . ?
C19 C20 C21 120.60(14) . . ?
C22 C21 C20 117.22(14) . . ?
C22 C21 C25 121.48(14) . . ?
C20 C21 C25 121.28(14) . . ?
C23 C22 C21 123.50(15) . . ?
C24 C23 C22 117.52(15) . . ?
C24 C23 C29 121.04(16) . . ?
C22 C23 C29 121.43(16) . . ?
C23 C24 C19 121.80(15) . . ?
C28 C25 C27 107.82(15) . . ?
C28 C25 C21 109.23(14) . . ?
C27 C25 C21 111.67(14) . . ?
C28 C25 C26 109.85(16) . . ?
C27 C25 C26 106.86(15) . . ?
C21 C25 C26 111.31(14) . . ?
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
O1 C20 1.3681(19) . ?
O2 C7 1.375(2) . ?
O3 C17 1.433(3) . ?
O3 C14 1.444(2) . ?
N1 C13 1.465(2) . ?
N1 C1 1.477(2) . ?
N1 C18 1.4779(19) . ?
C1 C2 1.519(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.391(3) . ?
C4 C8 1.511(2) . ?
C5 C6 1.401(3) . ?
C6 C7 1.413(2) . ?
C6 C9 1.538(2) . ?
C9 C12 1.539(3) . ?
C9 C10 1.539(3) . ?
C9 C11 1.541(3) . ?
C13 C14 1.525(3) . ?
C14 C15 1.531(3) . ?
C15 C16 1.508(3) . ?
C16 C17 1.522(3) . ?
C18 C19 1.505(2) . ?
C19 C24 1.393(2) . ?
C19 C20 1.408(2) . ?
C20 C21 1.412(2) . ?
C21 C22 1.400(2) . ?
C21 C25 1.540(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.390(2) . ?
C23 C29 1.513(2) . ?
C25 C28 1.539(2) . ?
C25 C27 1.540(2) . ?
C25 C26 1.541(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21430276
