#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004057.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_7004057
loop_
_publ_author_name
'Hasan, Kamrul'
'Fowler, Candace'
'Kwong, Philip'
'Crane, Angela K.'
'Collins, Julie L.'
'Kozak, Christoper M.'
_publ_section_title
;
 Synthesis and structure of iron(iii) diamine-bis(phenolate) complexes
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              2991
_journal_page_last               2998
_journal_paper_doi               10.1039/B802274G
_journal_year                    2008
_chemical_formula_sum            'C31 H48 Cl Fe N2 O3'
_chemical_formula_weight         588.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.152(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.059(4)
_cell_length_b                   11.125(2)
_cell_length_c                   16.676(4)
_cell_measurement_reflns_used    12101
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.2
_cell_volume                     3115.2(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20128
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0737
_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)+(0.0839P)²+3.9043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                5593
_reflns_number_total             6405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B802274G.txt
_cod_data_source_block           shelxl2
_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               7004057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19673(3) 0.68870(4) 0.43752(3) 0.02871(18) Uani 1 1 d . . .
Cl1 Cl 0.20470(6) 0.61333(9) 0.31045(5) 0.0401(3) Uani 1 1 d . . .
O1 O 0.29429(14) 0.7687(2) 0.45180(14) 0.0332(5) Uani 1 1 d . . .
O2 O 0.09825(14) 0.7606(2) 0.40954(13) 0.0326(5) Uani 1 1 d . . .
O3 O 0.4112(2) 0.9967(4) 0.1182(3) 0.0791(11) Uani 1 1 d . . .
N1 N 0.19010(17) 0.7345(3) 0.56745(16) 0.0289(6) Uani 1 1 d . . .
N2 N 0.18832(18) 0.5090(3) 0.48753(17) 0.0336(7) Uani 1 1 d . . .
C1 C 0.2722(2) 0.7649(3) 0.61200(19) 0.0333(8) Uani 1 1 d . . .
H1 H 0.2701 0.7802 0.6701 0.040 Uiso 1 1 calc R . .
H2 H 0.3080 0.6955 0.6093 0.040 Uiso 1 1 calc R . .
C2 C 0.3054(2) 0.8732(3) 0.5764(2) 0.0310(7) Uani 1 1 d . . .
C3 C 0.3177(2) 0.8688(3) 0.4955(2) 0.0297(7) Uani 1 1 d . . .
C4 C 0.3523(2) 0.9666(3) 0.4605(2) 0.0338(8) Uani 1 1 d . . .
C5 C 0.3693(2) 1.0684(4) 0.5094(2) 0.0370(8) Uani 1 1 d . . .
H3 H 0.3930 1.1352 0.4874 0.044 Uiso 1 1 calc R . .
C6 C 0.3536(2) 1.0784(3) 0.5887(2) 0.0361(8) Uani 1 1 d . . .
C7 C 0.3225(2) 0.9780(3) 0.6209(2) 0.0351(8) Uani 1 1 d . . .
H4 H 0.3127 0.9811 0.6752 0.042 Uiso 1 1 calc R . .
C8 C 0.3679(3) 1.1945(4) 0.6356(3) 0.0459(10) Uani 1 1 d . . .
H5 H 0.4225 1.1956 0.6662 0.055 Uiso 1 1 calc R . .
H6 H 0.3303 1.2010 0.6735 0.055 Uiso 1 1 calc R . .
H7 H 0.3603 1.2624 0.5976 0.055 Uiso 1 1 calc R . .
C9 C 0.3680(2) 0.9623(4) 0.3727(2) 0.0389(8) Uani 1 1 d . . .
C10 C 0.4165(3) 0.8493(4) 0.3594(3) 0.0497(10) Uani 1 1 d . . .
H8 H 0.4385 0.8586 0.3092 0.060 Uiso 1 1 calc R . .
H9 H 0.3817 0.7786 0.3547 0.060 Uiso 1 1 calc R . .
H10 H 0.4601 0.8390 0.4057 0.060 Uiso 1 1 calc R . .
C11 C 0.4156(3) 1.0716(4) 0.3518(3) 0.0587(12) Uani 1 1 d . . .
H11 H 0.3788 1.1359 0.3298 0.070 Uiso 1 1 calc R . .
H12 H 0.4479 1.0485 0.3112 0.070 Uiso 1 1 calc R . .
H13 H 0.4506 1.1001 0.4012 0.070 Uiso 1 1 calc R . .
C12 C 0.2890(2) 0.9582(4) 0.3121(2) 0.0430(9) Uani 1 1 d . . .
H14 H 0.2659 1.0391 0.3057 0.052 Uiso 1 1 calc R . .
H15 H 0.2519 0.9038 0.3327 0.052 Uiso 1 1 calc R . .
H16 H 0.2987 0.9292 0.2592 0.052 Uiso 1 1 calc R . .
C13 C 0.1377(2) 0.8396(3) 0.5742(2) 0.0308(7) Uani 1 1 d . . .
H17 H 0.1620 0.9116 0.5537 0.037 Uiso 1 1 calc R . .
H18 H 0.1361 0.8533 0.6325 0.037 Uiso 1 1 calc R . .
C14 C 0.0535(2) 0.8286(3) 0.5290(2) 0.0290(7) Uani 1 1 d . . .
C15 C -0.0080(2) 0.8659(3) 0.5674(2) 0.0314(7) Uani 1 1 d . . .
H19 H 0.0035 0.8876 0.6234 0.038 Uiso 1 1 calc R . .
C16 C -0.0864(2) 0.8726(3) 0.5259(2) 0.0305(7) Uani 1 1 d . . .
C17 C -0.1010(2) 0.8400(3) 0.4441(2) 0.0301(7) Uani 1 1 d . . .
H20 H -0.1542 0.8440 0.4153 0.036 Uiso 1 1 calc R . .
C18 C -0.0415(2) 0.8016(3) 0.40203(19) 0.0283(7) Uani 1 1 d . . .
C19 C 0.0375(2) 0.7957(3) 0.44639(19) 0.0280(7) Uani 1 1 d . . .
C20 C -0.1527(2) 0.9154(3) 0.5679(2) 0.0360(8) Uani 1 1 d . . .
H21 H -0.1457 1.0012 0.5804 0.043 Uiso 1 1 calc R . .
H22 H -0.1515 0.8702 0.6185 0.043 Uiso 1 1 calc R . .
H23 H -0.2041 0.9027 0.5320 0.043 Uiso 1 1 calc R . .
C21 C -0.0137(3) 0.8494(4) 0.2622(2) 0.0405(9) Uani 1 1 d . . .
H24 H -0.0455 0.9209 0.2441 0.049 Uiso 1 1 calc R . .
H25 H -0.0025 0.8052 0.2147 0.049 Uiso 1 1 calc R . .
H26 H 0.0365 0.8738 0.2964 0.049 Uiso 1 1 calc R . .
C22 C -0.0389(2) 0.6360(3) 0.2995(2) 0.0334(8) Uani 1 1 d . . .
H27 H 0.0164 0.6309 0.2909 0.040 Uiso 1 1 calc R . .
H28 H -0.0744 0.6034 0.2519 0.040 Uiso 1 1 calc R . .
H29 H -0.0449 0.5895 0.3480 0.040 Uiso 1 1 calc R . .
C23 C -0.1498(2) 0.7830(4) 0.2769(2) 0.0386(9) Uani 1 1 d . . .
H30 H -0.1637 0.8686 0.2750 0.046 Uiso 1 1 calc R . .
H31 H -0.1813 0.7404 0.3117 0.046 Uiso 1 1 calc R . .
H32 H -0.1613 0.7495 0.2217 0.046 Uiso 1 1 calc R . .
C24 C -0.0604(2) 0.7681(3) 0.3118(2) 0.0320(8) Uani 1 1 d . . .
C25 C 0.1595(2) 0.6266(3) 0.6046(2) 0.0333(8) Uani 1 1 d . . .
H33 H 0.1011 0.6208 0.5871 0.040 Uiso 1 1 calc R . .
H34 H 0.1711 0.6333 0.6647 0.040 Uiso 1 1 calc R . .
C26 C 0.1993(2) 0.5151(3) 0.5779(2) 0.0351(8) Uani 1 1 d . . .
H35 H 0.2568 0.5168 0.6010 0.042 Uiso 1 1 calc R . .
H36 H 0.1759 0.4426 0.5988 0.042 Uiso 1 1 calc R . .
C27 C 0.2462(3) 0.4208(4) 0.4649(2) 0.0453(10) Uani 1 1 d . . .
H37 H 0.2993 0.4377 0.4960 0.054 Uiso 1 1 calc R . .
H38 H 0.2473 0.4273 0.4066 0.054 Uiso 1 1 calc R . .
H39 H 0.2301 0.3393 0.4774 0.054 Uiso 1 1 calc R . .
C28 C 0.1057(2) 0.4672(4) 0.4532(2) 0.0429(9) Uani 1 1 d . . .
H40 H 0.0694 0.4907 0.4899 0.051 Uiso 1 1 calc R . .
H41 H 0.1055 0.3795 0.4475 0.051 Uiso 1 1 calc R . .
H42 H 0.0882 0.5040 0.3997 0.051 Uiso 1 1 calc R . .
C29 C 0.4804(4) 0.8545(5) 0.0555(4) 0.0858(19) Uani 1 1 d . . .
H43 H 0.4756 0.7775 0.0827 0.103 Uiso 1 1 calc R . .
H44 H 0.5317 0.8579 0.0369 0.103 Uiso 1 1 calc R . .
H45 H 0.4371 0.8624 0.0087 0.103 Uiso 1 1 calc R . .
C30 C 0.4757(3) 0.9534(4) 0.1131(3) 0.0563(12) Uani 1 1 d . . .
C31 C 0.5503(4) 0.9995(7) 0.1640(4) 0.097(2) Uani 1 1 d . . .
H46 H 0.5725 1.0640 0.1347 0.116 Uiso 1 1 calc R . .
H47 H 0.5891 0.9340 0.1753 0.116 Uiso 1 1 calc R . .
H48 H 0.5384 1.0309 0.2154 0.116 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'
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'
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
O2 Fe1 O1 125.29(12) . . ?
O2 Fe1 N2 112.08(11) . . ?
O1 Fe1 N2 120.40(11) . . ?
O2 Fe1 N1 86.97(10) . . ?
O1 Fe1 N1 87.95(10) . . ?
N2 Fe1 N1 79.71(11) . . ?
O2 Fe1 Cl1 97.12(8) . . ?
O1 Fe1 Cl1 95.45(8) . . ?
N2 Fe1 Cl1 92.09(8) . . ?
N1 Fe1 Cl1 171.75(8) . . ?
C3 O1 Fe1 129.3(2) . . ?
C19 O2 Fe1 138.3(2) . . ?
C25 N1 C13 110.1(3) . . ?
C25 N1 C1 109.9(3) . . ?
C13 N1 C1 107.8(3) . . ?
C25 N1 Fe1 107.4(2) . . ?
C13 N1 Fe1 112.56(19) . . ?
C1 N1 Fe1 109.0(2) . . ?
C27 N2 C26 108.5(3) . . ?
C27 N2 C28 108.7(3) . . ?
C26 N2 C28 110.1(3) . . ?
C27 N2 Fe1 114.6(2) . . ?
C26 N2 Fe1 109.9(2) . . ?
C28 N2 Fe1 105.0(2) . . ?
C2 C1 N1 111.7(3) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 121.6(3) . . ?
C3 C2 C1 118.9(3) . . ?
O1 C3 C2 117.9(3) . . ?
O1 C3 C4 121.2(3) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 C9 122.0(3) . . ?
C3 C4 C9 121.7(3) . . ?
C4 C5 C6 124.2(4) . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 C8 121.8(3) . . ?
C5 C6 C8 121.2(4) . . ?
C2 C7 C6 122.0(3) . . ?
C4 C9 C11 112.3(3) . . ?
C4 C9 C12 110.3(3) . . ?
C11 C9 C12 108.2(3) . . ?
C4 C9 C10 110.6(3) . . ?
C11 C9 C10 107.1(3) . . ?
C12 C9 C10 108.1(3) . . ?
N1 C13 C14 115.6(3) . . ?
C15 C14 C19 120.0(3) . . ?
C15 C14 C13 118.6(3) . . ?
C19 C14 C13 121.0(3) . . ?
C14 C15 C16 121.6(3) . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 C20 121.2(3) . . ?
C15 C16 C20 121.2(3) . . ?
C16 C17 C18 123.4(3) . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 C24 121.5(3) . . ?
C19 C18 C24 121.2(3) . . ?
O2 C19 C14 119.3(3) . . ?
O2 C19 C18 120.6(3) . . ?
C14 C19 C18 120.1(3) . . ?
C18 C24 C22 110.5(3) . . ?
C18 C24 C21 110.2(3) . . ?
C22 C24 C21 109.4(3) . . ?
C18 C24 C23 111.6(3) . . ?
C22 C24 C23 107.2(3) . . ?
C21 C24 C23 107.8(3) . . ?
N1 C25 C26 109.3(3) . . ?
N2 C26 C25 110.6(3) . . ?
O3 C30 C29 119.7(5) . . ?
O3 C30 C31 121.0(5) . . ?
C29 C30 C31 119.3(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
Fe1 O2 1.845(2) . ?
Fe1 O1 1.865(2) . ?
Fe1 N2 2.181(3) . ?
Fe1 N1 2.248(3) . ?
Fe1 Cl1 2.3051(11) . ?
O1 C3 1.352(4) . ?
O2 C19 1.353(4) . ?
O3 C30 1.217(6) . ?
N1 C25 1.487(4) . ?
N1 C13 1.488(4) . ?
N1 C1 1.504(4) . ?
N2 C27 1.486(5) . ?
N2 C26 1.486(4) . ?
N2 C28 1.499(5) . ?
C1 C2 1.497(5) . ?
C2 C7 1.385(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.413(5) . ?
C4 C5 1.395(5) . ?
C4 C9 1.535(5) . ?
C5 C6 1.399(5) . ?
C6 C7 1.385(5) . ?
C6 C8 1.507(5) . ?
C9 C11 1.536(6) . ?
C9 C12 1.537(5) . ?
C9 C10 1.542(6) . ?
C13 C14 1.505(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.405(4) . ?
C15 C16 1.396(5) . ?
C16 C17 1.391(5) . ?
C16 C20 1.509(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.419(5) . ?
C18 C24 1.529(4) . ?
C21 C24 1.538(5) . ?
C22 C24 1.537(5) . ?
C23 C24 1.543(5) . ?
C25 C26 1.518(5) . ?
C29 C30 1.471(8) . ?
C30 C31 1.492(7) . ?
