#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037122.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_7037122
loop_
_publ_author_name
'Pritzwald-Stegmann, Julian Rodger Frederic'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Hydrophosphination reactions with transition metal ferrocenylphosphine
 complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2208
_journal_page_last               2217
_journal_paper_doi               10.1039/c5dt03374h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C15 H11 Cr Fe O5 P'
_chemical_formula_weight         410.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-12-14T12:30:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8262(2)
_cell_length_b                   12.9247(2)
_cell_length_c                   20.5761(3)
_cell_measurement_reflns_used    23331
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      37.5281
_cell_measurement_theta_min      2.964
_cell_volume                     3145.06(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
 SHELXS-97
 Program for Crystal Structure Analysis (Release 97-2)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0394112
_diffrn_orient_matrix_UB_12      0.0249033
_diffrn_orient_matrix_UB_13      -0.0207556
_diffrn_orient_matrix_UB_21      0.0318055
_diffrn_orient_matrix_UB_22      -0.0158066
_diffrn_orient_matrix_UB_23      -0.0274709
_diffrn_orient_matrix_UB_31      -0.0321077
_diffrn_orient_matrix_UB_32      -0.0462843
_diffrn_orient_matrix_UB_33      -0.0017835
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83007
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+1.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                6432
_reflns_number_total             7620
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt03374h2.cif
_cod_data_source_block           x1706fin_compound_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7037122--7037129.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7037122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Fe1 Fe 0.130397(12) 0.722363(11) 0.745378(7) 0.01532(3) Uani 1 1 d
Cr1 Cr 0.227226(15) 0.637700(14) 0.973644(8) 0.01748(4) Uani 1 1 d
P1 P 0.10586(2) 0.59104(2) 0.887252(14) 0.01774(5) Uani 1 1 d
O1 O 0.16040(13) 0.44135(10) 1.04480(6) 0.0472(3) Uani 1 1 d
O2 O 0.42660(9) 0.51955(9) 0.91706(6) 0.0390(2) Uani 1 1 d
O3 O 0.37855(9) 0.69593(9) 1.08556(5) 0.0343(2) Uani 1 1 d
O4 O 0.03931(11) 0.76065(12) 1.03743(6) 0.0467(3) Uani 1 1 d
O5 O 0.29611(9) 0.83609(8) 0.90544(5) 0.0331(2) Uani 1 1 d
C1 C 0.14921(9) 0.59656(8) 0.80352(5) 0.01685(16) Uani 1 1 d
C2 C 0.07854(10) 0.57176(8) 0.74901(6) 0.01993(18) Uani 1 1 d
C3 C 0.14238(11) 0.58861(9) 0.69153(6) 0.0226(2) Uani 1 1 d
C4 C 0.25189(10) 0.62385(9) 0.70952(6) 0.02132(19) Uani 1 1 d
C5 C 0.25673(9) 0.62887(8) 0.77868(5) 0.01795(17) Uani 1 1 d
C6 C 0.07734(10) 0.84435(8) 0.80136(6) 0.02120(19) Uani 1 1 d
C7 C -0.00916(10) 0.81427(9) 0.75767(7) 0.0243(2) Uani 1 1 d
C8 C 0.03336(13) 0.82420(10) 0.69345(7) 0.0291(3) Uani 1 1 d
C9 C 0.14687(13) 0.86073(10) 0.69776(7) 0.0294(3) Uani 1 1 d
C10 C 0.17391(11) 0.87317(9) 0.76459(7) 0.0239(2) Uani 1 1 d
C11 C 0.18406(12) 0.51523(11) 1.01801(6) 0.0277(2) Uani 1 1 d
C12 C 0.35016(10) 0.56338(10) 0.93635(6) 0.0236(2) Uani 1 1 d
C13 C 0.32112(10) 0.67387(10) 1.04275(6) 0.0235(2) Uani 1 1 d
C14 C 0.10830(11) 0.71317(11) 1.01294(6) 0.0275(2) Uani 1 1 d
C15 C 0.26995(10) 0.76038(9) 0.92940(6) 0.02202(19) Uani 1 1 d
H1P1 H 0.0679(15) 0.4986(13) 0.8920(8) 0.027(4) Uiso 1 1 d
H2P1 H 0.0101(15) 0.6418(13) 0.8834(8) 0.027(4) Uiso 1 1 d
H2 H 0.0063(15) 0.5500(13) 0.7514(8) 0.022(4) Uiso 1 1 d
H3 H 0.1165(15) 0.5804(16) 0.6491(10) 0.037(5) Uiso 1 1 d
H4 H 0.3091(15) 0.6422(13) 0.6813(8) 0.024(4) Uiso 1 1 d
H5 H 0.3158(15) 0.6502(13) 0.8033(8) 0.023(4) Uiso 1 1 d
H6 H 0.0690(15) 0.8439(14) 0.8489(9) 0.030(4) Uiso 1 1 d
H7 H -0.0827(17) 0.7909(14) 0.7699(9) 0.032(5) Uiso 1 1 d
H8 H -0.0024(17) 0.8090(15) 0.6548(10) 0.039(5) Uiso 1 1 d
H9 H 0.1972(18) 0.8743(15) 0.6650(10) 0.040(5) Uiso 1 1 d
H10 H 0.2430(15) 0.8951(14) 0.7809(9) 0.027(4) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C1 Fe1 C5 41.21(4)
C1 Fe1 C2 41.26(4)
C5 Fe1 C2 69.09(4)
C1 Fe1 C8 152.08(5)
C5 Fe1 C8 165.16(5)
C2 Fe1 C8 117.62(5)
C1 Fe1 C9 166.00(6)
C5 Fe1 C9 127.45(5)
C2 Fe1 C9 151.42(5)
C8 Fe1 C9 40.75(6)
C1 Fe1 C7 118.66(5)
C5 Fe1 C7 153.10(5)
C2 Fe1 C7 107.82(5)
C8 Fe1 C7 40.55(6)
C9 Fe1 C7 68.26(5)
C1 Fe1 C6 108.55(4)
C5 Fe1 C6 119.39(5)
C2 Fe1 C6 128.34(5)
C8 Fe1 C6 68.12(5)
C9 Fe1 C6 68.07(5)
C7 Fe1 C6 40.42(5)
C1 Fe1 C10 128.23(5)
C5 Fe1 C10 108.29(5)
C2 Fe1 C10 166.54(5)
C8 Fe1 C10 68.34(5)
C9 Fe1 C10 40.53(6)
C7 Fe1 C10 68.16(5)
C6 Fe1 C10 40.46(5)
C1 Fe1 C4 68.85(4)
C5 Fe1 C4 40.73(5)
C2 Fe1 C4 68.46(5)
C8 Fe1 C4 127.04(5)
C9 Fe1 C4 107.60(5)
C7 Fe1 C4 164.97(5)
C6 Fe1 C4 153.02(5)
C10 Fe1 C4 118.78(5)
C1 Fe1 C3 68.72(5)
C5 Fe1 C3 68.46(5)
C2 Fe1 C3 40.52(5)
C8 Fe1 C3 107.31(5)
C9 Fe1 C3 117.98(5)
C7 Fe1 C3 127.50(5)
C6 Fe1 C3 165.72(5)
C10 Fe1 C3 152.04(5)
C4 Fe1 C3 40.43(5)
C13 Cr1 C14 89.29(6)
C13 Cr1 C15 89.87(5)
C14 Cr1 C15 88.41(6)
C13 Cr1 C11 90.14(6)
C14 Cr1 C11 91.40(6)
C15 Cr1 C11 179.81(6)
C13 Cr1 C12 88.80(5)
C14 Cr1 C12 178.08(6)
C15 Cr1 C12 91.43(5)
C11 Cr1 C12 88.77(6)
C13 Cr1 P1 179.06(4)
C14 Cr1 P1 90.09(4)
C15 Cr1 P1 90.80(4)
C11 Cr1 P1 89.17(4)
C12 Cr1 P1 91.83(4)
C1 P1 Cr1 122.49(4)
C1 P1 H1P1 102.2(8)
Cr1 P1 H1P1 113.2(8)
C1 P1 H2P1 99.7(7)
Cr1 P1 H2P1 116.3(7)
H1P1 P1 H2P1 99.7(11)
C5 C1 C2 107.66(9)
C5 C1 P1 127.31(8)
C2 C1 P1 125.00(8)
C5 C1 Fe1 69.74(6)
C2 C1 Fe1 69.79(6)
P1 C1 Fe1 124.38(5)
C3 C2 C1 107.88(10)
C3 C2 Fe1 70.35(6)
C1 C2 Fe1 68.95(6)
C3 C2 H2 126.7(10)
C1 C2 H2 125.5(10)
Fe1 C2 H2 125.8(11)
C2 C3 C4 108.46(10)
C2 C3 Fe1 69.13(6)
C4 C3 Fe1 69.73(6)
C2 C3 H3 126.1(12)
C4 C3 H3 125.4(12)
Fe1 C3 H3 125.3(12)
C3 C4 C5 108.12(10)
C3 C4 Fe1 69.84(7)
C5 C4 Fe1 69.01(6)
C3 C4 H4 125.9(11)
C5 C4 H4 126.0(11)
Fe1 C4 H4 125.4(10)
C4 C5 C1 107.89(10)
C4 C5 Fe1 70.26(6)
C1 C5 Fe1 69.05(6)
C4 C5 H5 127.1(11)
C1 C5 H5 125.0(11)
Fe1 C5 H5 124.9(10)
C7 C6 C10 108.35(11)
C7 C6 Fe1 69.72(6)
C10 C6 Fe1 69.90(6)
C7 C6 H6 123.9(11)
C10 C6 H6 127.7(11)
Fe1 C6 H6 125.8(11)
C6 C7 C8 108.07(11)
C6 C7 Fe1 69.86(7)
C8 C7 Fe1 69.65(7)
C6 C7 H7 125.3(11)
C8 C7 H7 126.6(12)
Fe1 C7 H7 125.7(11)
C7 C8 C9 107.79(12)
C7 C8 Fe1 69.79(7)
C9 C8 Fe1 69.68(7)
C7 C8 H8 128.4(12)
C9 C8 H8 123.8(12)
Fe1 C8 H8 124.8(12)
C10 C9 C8 108.03(11)
C10 C9 Fe1 69.95(7)
C8 C9 Fe1 69.58(7)
C10 C9 H9 123.0(13)
C8 C9 H9 129.0(13)
Fe1 C9 H9 125.5(12)
C6 C10 C9 107.76(11)
C6 C10 Fe1 69.64(6)
C9 C10 Fe1 69.52(7)
C6 C10 H10 126.6(11)
C9 C10 H10 125.6(11)
Fe1 C10 H10 125.4(11)
O1 C11 Cr1 178.63(14)
O2 C12 Cr1 176.40(12)
O3 C13 Cr1 179.63(13)
O4 C14 Cr1 177.79(14)
O5 C15 Cr1 176.97(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C1 2.0308(10)
Fe1 C5 2.0401(11)
Fe1 C2 2.0422(11)
Fe1 C8 2.0472(12)
Fe1 C9 2.0485(12)
Fe1 C7 2.0491(12)
Fe1 C6 2.0509(11)
Fe1 C10 2.0543(11)
Fe1 C4 2.0567(11)
Fe1 C3 2.0582(11)
Cr1 C13 1.8637(12)
Cr1 C14 1.8929(13)
Cr1 C15 1.8969(12)
Cr1 C11 1.8972(13)
Cr1 C12 1.9040(12)
Cr1 P1 2.3630(3)
P1 C1 1.7990(11)
P1 H1P1 1.280(18)
P1 H2P1 1.311(17)
O1 C11 1.1375(17)
O2 C12 1.1383(16)
O3 C13 1.1482(15)
O4 C14 1.1385(16)
O5 C15 1.1386(15)
C1 C5 1.4326(15)
C1 C2 1.4350(15)
C2 C3 1.4201(17)
C2 H2 0.900(17)
C3 C4 1.4218(17)
C3 H3 0.93(2)
C4 C5 1.4258(16)
C4 H4 0.923(18)
C5 H5 0.906(17)
C6 C7 1.4163(18)
C6 C10 1.4195(17)
C6 H6 0.983(18)
C7 C8 1.4196(19)
C7 H7 0.95(2)
C8 C9 1.426(2)
C8 H8 0.92(2)
C9 C10 1.421(2)
C9 H9 0.92(2)
C10 H10 0.928(18)
