#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100845.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_1100845
loop_
_publ_author_name
'Henry, Renee M.'
'Shoemaker, Richard K.'
'Newell, Rachel H.'
'Jacobsen, George M.'
'DuBois, Daniel L.'
'Rakowski DuBois, M.'
_publ_section_title
;
 Stereochemical Control of Iron(II) Complexes Containing a Diphosphine
 Ligand with a Pendant Nitrogen Base
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2481
_journal_page_last               2491
_journal_paper_doi               10.1021/om050071c
_journal_volume                  24
_chemical_formula_sum            'C44 H68 B Fe N3 P4'
_chemical_formula_weight         829.55
_chemical_name_common            '[HFe(CH3CN)(PNP)(dmpm)][BPh4]'
_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
_cell_angle_alpha                105.7990(10)
_cell_angle_beta                 95.9700(10)
_cell_angle_gamma                98.8340(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7581(5)
_cell_length_b                   12.0235(6)
_cell_length_c                   17.3035(8)
_cell_measurement_reflns_used    17440
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.79
_cell_volume                     2298.40(18)
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17440
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.427291
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
absorption correction applied
using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51,
33-38)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0540
_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)+(0.0720P)²+0.7231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                8537
_reflns_number_total             10414
_reflns_threshold_expression     >2sigma(I)
_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               1100845
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 0.27378(2) 0.39035(2) 0.281973(17) 0.02157(10) Uani 1 1 d . . .
P1 P 0.41351(5) 0.31845(5) 0.21882(4) 0.02741(14) Uani 1 1 d . . .
P2 P 0.41923(5) 0.54105(5) 0.30210(4) 0.02876(14) Uani 1 1 d . . .
P3 P 0.16067(5) 0.48048(5) 0.36310(3) 0.02364(13) Uani 1 1 d . . .
P4 P 0.15771(5) 0.22052(5) 0.26548(3) 0.02326(13) Uani 1 1 d . . .
N2 N -0.03370(16) 0.30184(17) 0.32515(12) 0.0293(4) Uani 1 1 d . . .
N1 N 0.19063(15) 0.42361(15) 0.19202(11) 0.0247(4) Uani 1 1 d . . .
N3 N 0.3736(4) -0.1414(5) -0.4787(5) 0.216(4) Uani 1 1 d . . .
B1 B 0.1770(2) 0.2315(2) -0.17683(15) 0.0251(5) Uani 1 1 d . . .
H1 H 0.344(2) 0.367(2) 0.3533(16) 0.030(6) Uiso 1 1 d . . .
C1 C 0.14519(18) 0.45286(18) 0.14075(13) 0.0263(4) Uani 1 1 d . . .
C2 C 0.0888(2) 0.4924(2) 0.07688(14) 0.0331(5) Uani 1 1 d . . .
H2A H 0.0785 0.5736 0.0996 0.046 Uiso 1 1 calc R . .
H2B H 0.0127 0.4414 0.0541 0.046 Uiso 1 1 calc R . .
H2C H 0.1375 0.4889 0.0339 0.046 Uiso 1 1 calc R . .
C3 C 0.4861(2) 0.2036(2) 0.24008(19) 0.0460(6) Uani 1 1 d . . .
H3A H 0.4337 0.1270 0.2176 0.064 Uiso 1 1 calc R . .
H3B H 0.5064 0.2199 0.2990 0.064 Uiso 1 1 calc R . .
H3C H 0.5571 0.2024 0.2150 0.064 Uiso 1 1 calc R . .
C4 C 0.4070(2) 0.2853(3) 0.10943(16) 0.0451(6) Uani 1 1 d . . .
H4A H 0.4859 0.2864 0.0957 0.063 Uiso 1 1 calc R . .
H4B H 0.3726 0.3445 0.0907 0.063 Uiso 1 1 calc R . .
H4C H 0.3590 0.2072 0.0829 0.063 Uiso 1 1 calc R . .
C5 C 0.5254(2) 0.4527(2) 0.26065(17) 0.0386(6) Uani 1 1 d . . .
H5A H 0.5625 0.4794 0.2184 0.054 Uiso 1 1 calc R . .
H5B H 0.5853 0.4464 0.3031 0.054 Uiso 1 1 calc R . .
C6 C 0.4925(2) 0.6387(2) 0.40026(17) 0.0423(6) Uani 1 1 d . . .
H6A H 0.5670 0.6816 0.3937 0.059 Uiso 1 1 calc R . .
H6B H 0.5066 0.5923 0.4376 0.059 Uiso 1 1 calc R . .
H6C H 0.4435 0.6949 0.4224 0.059 Uiso 1 1 calc R . .
C7 C 0.4164(2) 0.6417(3) 0.2404(2) 0.0493(7) Uani 1 1 d . . .
H7A H 0.3631 0.6953 0.2587 0.069 Uiso 1 1 calc R . .
H7B H 0.3896 0.5967 0.1833 0.069 Uiso 1 1 calc R . .
H7C H 0.4949 0.6875 0.2460 0.069 Uiso 1 1 calc R . .
C8 C 0.1692(2) 0.4755(2) 0.46839(13) 0.0331(5) Uani 1 1 d . . .
H8A H 0.1162 0.5245 0.4956 0.046 Uiso 1 1 calc R . .
H8B H 0.1403 0.3934 0.4679 0.046 Uiso 1 1 calc R . .
C9 C 0.2896(2) 0.5171(3) 0.51847(16) 0.0523(8) Uani 1 1 d . . .
H9A H 0.3438 0.4714 0.4912 0.073 Uiso 1 1 calc R . .
H9B H 0.2867 0.5062 0.5724 0.073 Uiso 1 1 calc R . .
H9C H 0.3161 0.6007 0.5242 0.073 Uiso 1 1 calc R . .
C10 C 0.1680(2) 0.63750(19) 0.37084(15) 0.0309(5) Uani 1 1 d . . .
H10A H 0.2490 0.6788 0.3935 0.043 Uiso 1 1 calc R . .
H10B H 0.1525 0.6437 0.3150 0.043 Uiso 1 1 calc R . .
C11 C 0.0873(2) 0.7049(2) 0.42114(18) 0.0436(6) Uani 1 1 d . . .
H11A H 0.0060 0.6696 0.3974 0.061 Uiso 1 1 calc R . .
H11B H 0.1029 0.7873 0.4211 0.061 Uiso 1 1 calc R . .
H11C H 0.1012 0.7010 0.4771 0.061 Uiso 1 1 calc R . .
C12 C 0.00236(18) 0.4260(2) 0.33029(14) 0.0288(5) Uani 1 1 d . . .
H12A H -0.0401 0.4738 0.3692 0.040 Uiso 1 1 calc R . .
H12B H -0.0197 0.4367 0.2764 0.040 Uiso 1 1 calc R . .
C13 C -0.1610(2) 0.2729(2) 0.32118(17) 0.0415(6) Uani 1 1 d . . .
H13A H -0.1995 0.2869 0.2726 0.058 Uiso 1 1 calc R . .
H13B H -0.1840 0.3226 0.3698 0.058 Uiso 1 1 calc R . .
H13C H -0.1841 0.1899 0.3185 0.058 Uiso 1 1 calc R . .
C14 C 0.00029(18) 0.2247(2) 0.25400(14) 0.0278(4) Uani 1 1 d . . .
H14A H -0.0206 0.2518 0.2062 0.039 Uiso 1 1 calc R . .
H14B H -0.0445 0.1440 0.2434 0.039 Uiso 1 1 calc R . .
C15 C 0.1686(2) 0.1477(2) 0.34556(14) 0.0303(5) Uani 1 1 d . . .
H15A H 0.1482 0.1989 0.3954 0.042 Uiso 1 1 calc R . .
H15B H 0.1103 0.0734 0.3285 0.042 Uiso 1 1 calc R . .
C16 C 0.2885(2) 0.1193(3) 0.36618(17) 0.0413(6) Uani 1 1 d . . .
H16A H 0.3093 0.0675 0.3175 0.058 Uiso 1 1 calc R . .
H16B H 0.2865 0.0798 0.4088 0.058 Uiso 1 1 calc R . .
H16C H 0.3467 0.1925 0.3855 0.058 Uiso 1 1 calc R . .
C17 C 0.1543(2) 0.09675(19) 0.17422(14) 0.0302(5) Uani 1 1 d . . .
H17A H 0.2339 0.0795 0.1725 0.042 Uiso 1 1 calc R . .
H17B H 0.1034 0.0261 0.1791 0.042 Uiso 1 1 calc R . .
C18 C 0.1113(2) 0.1182(2) 0.09429(14) 0.0344(5) Uani 1 1 d . . .
H18A H 0.0283 0.1216 0.0911 0.048 Uiso 1 1 calc R . .
H18B H 0.1230 0.0539 0.0488 0.048 Uiso 1 1 calc R . .
H18C H 0.1551 0.1930 0.0916 0.048 Uiso 1 1 calc R . .
C19 C 0.22882(18) 0.3733(2) -0.13491(14) 0.0279(4) Uani 1 1 d . . .
C20 C 0.1780(2) 0.4571(2) -0.16191(15) 0.0337(5) Uani 1 1 d . . .
H20 H 0.1172 0.4299 -0.2071 0.040 Uiso 1 1 calc R . .
C21 C 0.2124(2) 0.5779(2) -0.12567(17) 0.0375(5) Uani 1 1 d . . .
H21 H 0.1757 0.6311 -0.1464 0.045 Uiso 1 1 calc R . .
C22 C 0.3003(2) 0.6203(2) -0.05927(17) 0.0386(6) Uani 1 1 d . . .
H22 H 0.3243 0.7026 -0.0340 0.046 Uiso 1 1 calc R . .
C23 C 0.3528(2) 0.5413(2) -0.03031(16) 0.0383(6) Uani 1 1 d . . .
H23 H 0.4131 0.5693 0.0152 0.046 Uiso 1 1 calc R . .
C24 C 0.3173(2) 0.4206(2) -0.06764(14) 0.0324(5) Uani 1 1 d . . .
H24 H 0.3547 0.3681 -0.0465 0.039 Uiso 1 1 calc R . .
C25 C 0.25137(18) 0.14832(19) -0.13902(13) 0.0271(4) Uani 1 1 d . . .
C26 C 0.3726(2) 0.1611(2) -0.13777(16) 0.0353(5) Uani 1 1 d . . .
H26 H 0.4115 0.2224 -0.1558 0.042 Uiso 1 1 calc R . .
C27 C 0.4380(2) 0.0876(3) -0.11119(18) 0.0433(6) Uani 1 1 d . . .
H27 H 0.5198 0.1004 -0.1108 0.052 Uiso 1 1 calc R . .
C28 C 0.3848(2) -0.0038(2) -0.08531(16) 0.0392(6) Uani 1 1 d . . .
H28 H 0.4292 -0.0542 -0.0673 0.047 Uiso 1 1 calc R . .
C29 C 0.2657(2) -0.0200(2) -0.08636(15) 0.0365(5) Uani 1 1 d . . .
H29 H 0.2275 -0.0825 -0.0691 0.044 Uiso 1 1 calc R . .
C30 C 0.2013(2) 0.0546(2) -0.11262(14) 0.0303(5) Uani 1 1 d . . .
H30 H 0.1195 0.0412 -0.1126 0.036 Uiso 1 1 calc R . .
C31 C 0.17706(18) 0.18809(19) -0.27557(13) 0.0267(4) Uani 1 1 d . . .
C32 C 0.1316(2) 0.0687(2) -0.31675(15) 0.0342(5) Uani 1 1 d . . .
H32 H 0.1086 0.0177 -0.2855 0.041 Uiso 1 1 calc R . .
C33 C 0.1188(2) 0.0217(2) -0.40010(15) 0.0381(5) Uani 1 1 d . . .
H33 H 0.0865 -0.0594 -0.4248 0.046 Uiso 1 1 calc R . .
C34 C 0.1531(2) 0.0931(2) -0.44753(15) 0.0372(5) Uani 1 1 d . . .
H34 H 0.1439 0.0621 -0.5050 0.045 Uiso 1 1 calc R . .
C35 C 0.2012(2) 0.2106(2) -0.40947(15) 0.0356(5) Uani 1 1 d . . .
H35 H 0.2264 0.2604 -0.4411 0.043 Uiso 1 1 calc R . .
C36 C 0.21313(19) 0.2568(2) -0.32513(14) 0.0295(5) Uani 1 1 d . . .
H36 H 0.2469 0.3375 -0.3006 0.035 Uiso 1 1 calc R . .
C37 C 0.04058(18) 0.21374(18) -0.16005(14) 0.0260(4) Uani 1 1 d . . .
C38 C 0.0143(2) 0.22160(19) -0.08152(14) 0.0296(5) Uani 1 1 d . . .
H38 H 0.0763 0.2332 -0.0386 0.035 Uiso 1 1 calc R . .
C39 C -0.0993(2) 0.2130(2) -0.06424(16) 0.0353(5) Uani 1 1 d . . .
H39 H -0.1134 0.2188 -0.0103 0.042 Uiso 1 1 calc R . .
C40 C -0.1921(2) 0.1960(2) -0.12571(18) 0.0387(6) Uani 1 1 d . . .
H40 H -0.2697 0.1895 -0.1144 0.046 Uiso 1 1 calc R . .
C41 C -0.1696(2) 0.1888(2) -0.20328(18) 0.0379(6) Uani 1 1 d . . .
H41 H -0.2322 0.1781 -0.2456 0.046 Uiso 1 1 calc R . .
C42 C -0.05548(19) 0.1972(2) -0.22022(15) 0.0310(5) Uani 1 1 d . . .
H42 H -0.0424 0.1915 -0.2743 0.037 Uiso 1 1 calc R . .
C43 C 0.3986(3) -0.0628(4) -0.4237(3) 0.0965(17) Uani 1 1 d . . .
C44 C 0.4300(3) 0.0367(3) -0.3553(3) 0.0765(12) Uani 1 1 d . . .
H44A H 0.3725 0.0877 -0.3553 0.107 Uiso 1 1 calc R . .
H44B H 0.5070 0.0801 -0.3571 0.107 Uiso 1 1 calc R . .
H44C H 0.4325 0.0119 -0.3058 0.107 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
