#------------------------------------------------------------------------------
#$Date: 2022-09-27 03:27:33 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001200
loop_
_publ_author_name
'Shawkataly, O. B.'
'Khalil, H.'
'Fun, H.-K.'
'Chinnakali, K.'
'Teoh, S.-G.'
'Ito, Y.'
'Sawamura, M.'
_publ_section_title
;
 Structure of
 (R)-1-[(S)-1',2-bis(diphenylphosphino)ferrocenyl]ethyl
 acetate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1898
_journal_page_last               1900
_journal_paper_doi               10.1107/S0108270193003063
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C38 H33 Fe O2 P2'
_chemical_formula_weight         639.4
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                71.55(2)
_cell_angle_beta                 85.42(2)
_cell_angle_gamma                73.97(2)
_cell_formula_units_Z            1
_cell_length_a                   8.684(2)
_cell_length_b                   10.100(2)
_cell_length_c                   10.109(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     808.3(4)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3978
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      1.302
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_hydrogen_treatment    'H atoms riding, only U's refined'
_refine_ls_number_parameters     420
_refine_ls_number_reflns         2493
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.424
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[σ²(F) + 0.0003F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0384
_reflns_number_observed          2493
_reflns_number_total             3978
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            hh1031.cif
_cod_data_source_block           hh1031_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F) + 0.0003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1.0/[\s^2^(F) +
0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        808.3(3)
_cod_original_formula_sum        'C38 H33 Fe1 O2 P2'
_cod_database_code               2001200
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(1) .0362 .9607 .1420 .0480(10)
P(1) .1555(3) 1.2302(2) .1994 .0470(10)
P(2) -.1197(3) .6884(2) .1326(2) .0560(10)
O(1) .1433(6) 1.0073(5) .5288(4) .067(2)
O(2) -.0671(8) 1.1452(6) .6103(6) .097(3)
C(1) .1924(9) 1.0396(8) .2181(8) .048(4)
C(2) .2726(10) .9628(9) .1221(9) .061(4)
C(3) .2571(9) .8201(9) .1734(9) .064(4)
C(4) .1729(10) .8032(8) .3007(9) .054(4)
C(5) .1301(9) .9397(8) .3279(8) .047(3)
C(6) -.1326(10) .8795(8) .0891(8) .048(4)
C(7) -.2026(10) .9824(8) .1629(9) .058(4)
C(8) -.1726(10) 1.1169(8) .0861(9) .065(4)
C(9) -.0843(12) 1.0982(10) -.0323(10) .076(5)
C(10) -.0574(11) .9547(10) -.0313(9) .068(4)
C(11) .2161(11) 1.3031(8) .0187(8) .053(4)
C(12) .1051(13) 1.4063(9) -.0753(9) .078(5)
C(13) .147(2) 1.4638(13) -.2127(12) .120(8)
C(14) .295(2) 1.4241(16) -.2559(13) .132(11)
C(15) .4154(16) 1.3182(13) -.1636(12) .103(7)
C(16) .3724(12) 1.2619(10) -.0280(10) .071(5)
C(17) .3264(9) 1.2382(8) .2901(8) .044(3)
C(18) .3342(10) 1.3730(8) .2912(8) .060(4)
C(19) .4525(12) 1.3870(11) .3637(10) .080(5)
C(20) .5661(12) 1.2681(12) .4357(10) .077(6)
C(21) .5628(12) 1.1335(11) .4366(9) .075(5)
C(22) .4431(10) 1.1161(10) .3665(9) .062(4)
C(23) -.2050(10) .6478(8) .3067(8) .051(3)
C(24) -.1169(11) .5372(9) .4103(10) .070(4)
C(25) -.1790(16) .5008(11) .5472(11) .096(6)
C(26) -.3268(13) .5735(10) .5779(11) .081(5)
C(27) -.4162(11) .6826(9) .4712(9) .069(4)
C(28) -.3575(10) .7192(9) .3380(9) .057(4)
C(29) -.2871(11) .6927(11) .0287(10) .063(4)
C(30) -.3450(11) .5727(10) .0626(10) .080(5)
C(31) -.4657(14) .5651(13) -.0143(12) .099(6)
C(32) -.5260(14) .6779(16) -.1301(13) .109(8)
C(33) -.4682(15) .7958(15) -.1668(13) .114(7)
C(34) -.3480(13) .8032(12) -.0870(12) .087(6)
C(35) .0325(8) .9771(7) .4458(6) .055(3)
C(36) -.0286(12) .8519(9) .5454(9) .085(5)
C(37) .0746(12) 1.1007(9) .6026(8) .070(4)
C(38) .2037(12) 1.1291(12) .6714(10) .109(6)
H(2) .3619 .9872 .0670 .21(4)
H(3) .3359 .7409 .1541 .14(3)
H(4) .1905 .7127 .3742 .11(3)
H(7) -.2959 .9764 .2199 .15(4)
H(8) -.2438 1.2080 .0875 .09(3)
H(9) -.0930 1.1767 -.1175 .15(4)
H(10) -.0448 .9287 -.1158 .24(4)
H(12) -.0027 1.4377 -.0451 .06(2)
H(13) .0658 1.5342 -.2767 .16(4)
H(14) .3203 1.4663 -.3514 .11(3)
H(15) .5230 1.2887 -.1950 .35(4)
H(16) .4528 1.1914 .0363 .06(2)
H(18) .2553 1.4579 .2405 .07(2)
H(19) .4551 1.4815 .3633 .15(4)
H(20) .6495 1.2788 .4853 .12(4)
H(21) .6433 1.0499 .4873 .07(2)
H(22) .4409 1.0207 .3694 .050(18)
H(24) -.0124 .4837 .3909 .11(3)
H(25) -.1155 .4225 .6195 .13(3)
H(26) -.3667 .5499 .6715 .11(3)
H(27) -.5220 .7336 .4905 .06(2)
H(28) -.4231 .7954 .2656 .044(18)
H(30) -.3005 .4912 .1415 .05(2)
H(31) -.5077 .4819 .0139 .17(4)
H(32) -.6078 .6729 -.1854 .11(4)
H(33) -.5101 .8753 -.2481 .09(3)
H(34) -.3082 .8876 -.1144 .08(2)
H(36A) -.1012 .8283 .4953 .05(2)
H(36B) -.0836 .8814 .6219 .10(3)
H(36C) .0597 .7685 .5805 .08(3)
H(38A) .1557 1.1946 .7235 .12(3)
H(38B) .2718 1.1717 .6009 .17(4)
H(38C) .2661 1.0400 .7331 .23(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) Fe(1) C(2) 41.3(4) no
C(2) Fe(1) C(3) 40.4(3) no
C(2) Fe(1) C(4) 68.4(3) no
C(1) Fe(1) C(5) 40.9(3) no
C(3) Fe(1) C(5) 69.1(3) no
C(1) Fe(1) C(6) 173.1(3) no
C(3) Fe(1) C(6) 113.3(4) no
C(5) Fe(1) C(6) 133.0(3) no
C(2) Fe(1) C(7) 173.3(4) no
C(4) Fe(1) C(7) 114.8(3) no
C(6) Fe(1) C(7) 41.5(4) no
C(2) Fe(1) C(8) 133.4(3) no
C(4) Fe(1) C(8) 146.6(3) no
C(6) Fe(1) C(8) 69.3(4) no
C(1) Fe(1) C(9) 114.8(4) no
C(3) Fe(1) C(9) 132.4(4) no
C(5) Fe(1) C(9) 146.2(4) no
C(7) Fe(1) C(9) 68.6(3) no
C(1) Fe(1) C(10) 145.2(3) no
C(3) Fe(1) C(10) 107.8(4) no
C(5) Fe(1) C(10) 172.6(3) no
C(7) Fe(1) C(10) 69.4(4) no
C(9) Fe(1) C(10) 40.6(4) no
C(1) P(1) C(17) 103.8(4) yes
C(6) P(2) C(23) 102.6(4) yes
C(23) P(2) C(29) 100.6(4) yes
Fe(1) C(1) P(1) 122.2(4) yes
P(1) C(1) C(2) 128.2(6) yes
P(1) C(1) C(5) 124.4(6) yes
Fe(1) C(2) C(1) 69.4(5) yes
C(1) C(2) C(3) 107.9(7) yes
Fe(1) C(3) C(4) 70.2(4) yes
Fe(1) C(4) C(3) 69.1(4) yes
C(3) C(4) C(5) 107.9(7) yes
Fe(1) C(5) C(4) 69.6(5) yes
Fe(1) C(5) C(35) 124.0(5) yes
C(4) C(5) C(35) 127.4(7) yes
Fe(1) C(6) C(7) 68.6(5) yes
Fe(1) C(6) C(10) 68.3(6) yes
C(7) C(6) C(10) 106.4(7) yes
Fe(1) C(7) C(8) 69.7(5) yes
Fe(1) C(8) C(7) 69.4(4) yes
C(7) C(8) C(9) 107.7(8) yes
Fe(1) C(9) C(10) 69.5(5) yes
Fe(1) C(10) C(6) 70.4(5) yes
C(6) C(10) C(9) 108.4(8) yes
P(1) C(11) C(16) 123.1(6) yes
C(11) C(12) C(13) 120.8(10) no
C(13) C(14) C(15) 120.9(11) no
C(11) C(16) C(15) 122.1(8) no
P(1) C(17) C(22) 124.3(8) yes
C(17) C(18) C(19) 121.1(7) no
C(19) C(20) C(21) 120.1(11) no
C(17) C(22) C(21) 119.8(9) no
P(2) C(23) C(28) 123.7(5) yes
C(23) C(24) C(25) 120.1(8) no
C(1) Fe(1) C(3) 69.0(4) no
C(1) Fe(1) C(4) 68.9(3) no
C(3) Fe(1) C(4) 40.7(3) no
C(2) Fe(1) C(5) 69.0(3) no
C(4) Fe(1) C(5) 41.2(3) no
C(2) Fe(1) C(6) 144.4(4) no
C(4) Fe(1) C(6) 108.3(3) no
C(1) Fe(1) C(7) 133.2(3) no
C(3) Fe(1) c(7) 145.6(3) no
C(5) Fe(1) C(7) 109.1(3) no
C(1) Fe(1) C(8) 109.3(4) no
C(3) Fe(1) C(8) 172.1(3) no
C(5) Fe(1) C(8) 115.0(3) no
C(7) Fe(1) C(8) 41.0(3) no
C(2) Fe(1) C(9) 109.1(4) no
C(4) Fe(1) C(9) 171.7(4) no
C(6) Fe(1) C(9) 68.9(4) no
C(8) Fe(1) C(9) 40.6(4) no
C(2) Fe(1) C(10) 113.3(4) no
C(4) Fe(1) C(10) 132.3(4) no
C(6) Fe(1) C(10) 41.3(3) no
C(8) Fe(1) C(10) 68.9(4) no
C(1) P(1) C(11) 102.0(4) yes
C(11) P(1) C(17) 99.1(4) yes
C(6) P(2) C(29) 101.3(4) yes
C(35) O(1) C(37) 115.9(6) yes
Fe(1) C(1) C(2) 69.2(5) yes
Fe(1) C(1) C(5) 68.8(5) yes
C(2) C(1) C(5) 107.1(7) yes
Fe(1) C(2) C(3) 68.7(5) yes
Fe(1) C(3) C(2) 70.8(4) yes
C(2) C(3) C(4) 109.0(8) yes
Fe(1) C(4) C(5) 69.2(4) yes
Fe(1) C(5) C(1) 70.3(5) yes
C(1) C(5) C(4) 108.1(7) yes
C(1) C(5) C(35) 124.4(7) yes
Fe(1) C(6) P(2) 124.5(4) yes
P(2) C(6) C(7) 131.1(6) yes
P(2) C(6) C(10) 122.5(7) yes
Fe(1) C(7) C(6) 69.9(5) yes
C(6) C(7) C(8) 108.2(7) yes
Fe(1) C(8) C(9) 69.2(5) yes
Fe(1) C(9) C(8) 70.2(5) yes
C(8) C(9) C(10) 109.3(8) yes
Fe(1) C(10) C(9) 69.8(6) yes
P(1) C(11) C(12) 119.2(7) yes
C(12) C(11) C(16) 117.7(7) no
C(12) C(13) C(14) 121.1(11) no
C(14) C(15) C(16) 117.3(12) no
P(1) C(17) C(18) 117.6(5) yes
C(18) C(17) C(22) 117.9(9) no
C(18) C(19) C(20) 120.5(11) no
C(20) C(21) C(22) 120.6(8) no
P(2) C(23) C(24) 118.1(6) yes
C(24) C(23) C(28) 118.2(8) no
C(24) C(25) C(26) 121.4(9) no
C(25) C(26) C(27) 117.8(10) no
C(23) C(28) C(27) 121.0(7) no
P(2) C(29) C(34) 123.6(10) yes
C(29) C(30) C(31) 122.0(8) no
C(31) C(32) C(33) 119.5(14) no
C(29) C(34) C(33) 120.9(12) no
O(1) C(35) C(36) 106.1(6) yes
O(1) C(37) O(2) 122.4(10) yes
O(2) C(37) C(38) 128.4(9) yes
C(26) C(27) C(28) 121.4(8) no
P(2) C(29) C(30) 118.5(7) yes
C(30) C(29) C(34) 117.6(11) no
C(30) C(31) C(32) 119.4(13) no
C(32) C(33) C(34) 120.6(11) no
O(1) C(35) C(5) 105.2(6) yes
C(5) C(35) C(36) 114.1(6) yes
O(1) C(37) C(38) 109.2(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) C(1) 2.055(9) yes
Fe(1) C(3) 2.025(7) yes
Fe(1) C(5) 2.034(8) yes
Fe(1) C(7) 2.025(9) yes
Fe(1) C(9) 2.017(8) yes
P(1) C(1) 1.811(9) yes
P(1) C(17) 1.839(10) yes
P(2) C(23) 1.821(8) yes
O(1) C(35) 1.475(10) yes
O(2) C(37) 1.192(12) yes
C(1) C(5) 1.428(10) yes
C(3) C(4) 1.414(12) yes
C(35) C(5) 1.493(10) yes
C(6) C(10) 1.430(11) yes
C(8) C(9) 1.404(13) yes
C(11) C(12) 1.372(11) no
C(12) C(13) 1.386(15) no
C(14) C(15) 1.422(18) no
C(17) C(18) 1.386(13) no
C(18) C(19) 1.370(15) no
C(20) C(21) 1.365(17) no
C(23) C(24) 1.358(10) no
C(24) C(25) 1.417(15) no
C(26) C(27) 1.375(12) no
C(29) C(30) 1.373(16) no
C(30) C(31) 1.387(18) no
C(32) C(33) 1.35(2) no
C(35) C(36) 1.540(11) yes
Fe(1) C(2) 2.052(9) yes
Fe(1) C(4) 2.040(7) yes
Fe(1) C(6) 2.042(10) yes
Fe(1) C(8) 2.029(7) yes
Fe(1) C(10) 2.013(10) yes
P(1) C(11) 1.835(8) yes
P(2) C(6) 1.813(8) yes
P(2) C(29) 1.843(11) yes
O(1) C(37) 1.367(11) yes
C(1) C(2) 1.449(12) yes
C(2) C(3) 1.410(12) yes
C(4) C(5) 1.433(12) yes
C(6) C(7) 1.440(12) yes
C(7) C(8) 1.419(11) yes
C(9) C(10) 1.399(11) yes
C(11) C(16) 1.396(13) no
C(13) C(14) 1.32(2) no
C(15) C(16) 1.373(14) no
C(17) C(22) 1.406(10) no
C(19) C(20) 1.361(12) no
C(21) C(22) 1.382(16) no
C(23) C(28) 1.387(11) no
C(25) C(26) 1.358(16) no
C(27) C(28) 1.374(12) no
C(29) C(34) 1.357(13) no
C(31) C(32) 1.365(15) no
C(33) C(34) 1.40(2) no
C(37) C(38) 1.501(17) yes
