#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/00/2010035.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_2010035
loop_
_publ_author_name
'Rheingold, A.L.'
'Haggerty, B.S.'
'Edwards, A.J.'
'Housecroft, C.E.'
'Hattersley, A.D.'
'Hinze, N.'
_publ_section_title
;
 [1,1'-Bis(diphenylphosphino)ferrocene]tetracarbonylmolybdenum
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1411
_journal_page_last               1414
_journal_paper_doi               10.1107/S0108270193014076
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C38 H28 Fe Mo O4 P2'
_chemical_formula_weight         762.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.60(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.373(5)
_cell_length_b                   34.821(18)
_cell_length_c                   20.434(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     6662(6)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'modified ω'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0082
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9907
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .948
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .854
_exptl_absorpt_correction_type   'empirical ellipsoidal'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .18
_refine_diff_density_max         -.63
_refine_diff_density_min         .48
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    'H atoms'
_refine_ls_number_parameters     589
_refine_ls_number_reflns         5558
_refine_ls_R_factor_obs          .0567
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ²|Fₒ| + 0.0008Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0586
_reflns_number_observed          5558
_reflns_number_total             9907
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            hh1018.cif
_cod_data_source_block           hh1018_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^|F~o~| +
0.0008F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^|F~o~| + 0.0008F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6662(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010035
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1) .69390(10) .03210(10) .25060(10) .0300(10)
Mo(1') .87520(10) .23900(10) .38370(10) .0320(10)
Fe(1) .9996(2) -.05380(10) .18030(10) .0350(10)
Fe(1') 1.26150(10) .16300(10) .42940(10) .0310(10)
P(1) .7599(3) -.03510(10) .29300(10) .0300(10)
P(2) .8527(3) .03240(10) .14990(10) .0300(10)
P(1') .9761(3) .21100(10) .49270(10) .0310(10)
P(2') 1.0981(3) .22570(10) .32150(10) .0290(10)
O(1) .4320(9) .0117(2) .1529(4) .069(3)
O(2) .6051(10) .1165(2) .2224(4) .081(4)
O(3) .9083(10) .0636(2) .3622(4) .081(4)
O(4) .4572(10) .0394(3) .3519(5) .100(4)
O(1') .9303(10) .3245(2) .4307(5) .090(4)
O(2') .7587(9) .2814(3) .2578(4) .086(4)
O(3') .7391(10) .1638(3) .3233(5) .104(4)
O(4') .5773(8) .2499(2) .4440(4) .069(3)
C(1) .5309(12) .0176(3) .1869(5) .041(4)
C(2) .6416(11) .0859(3) .2302(5) .042(4)
C(3) .8369(13) .0515(3) .3205(5) .049(4)
C(4) .5480(13) .0352(3) .3163(5) .053(4)
C(5) .9356(11) -.0515(2) .2735(4) .033(3)
C(6) 1.0532(10) -.0271(3) .2661(4) .038(3)
C(7) 1.1694(11) -.0501(3) .2465(5) .056(4)
C(8) 1.1253(11) -.0881(3) .2417(5) .045(4)
C(9) .9807(11) -.0898(3) .2582(5) .043(4)
C(10) 1.0488(11) -.0248(3) .0979(5) .047(4)
C(11) 1.0448(13) -.0646(3) .0851(5) .058(5)
C(12) .9085(12) -.0785(3) .0971(5) .047(4)
C(13) .8257(11) -.0472(3) .1187(4) .037(3)
C(14) .9110(10) -.0135(3) .1194(4) .032(3)
C(21) .6641(11) -.1107(3) .3117(5) .043(3)
C(22) .5898(11) -.1435(3) .2948(5) .053(3)
C(23) .4990(12) -.1436(3) .2399(5) .052(3)
C(24) .4796(11) -.1110(3) .2022(5) .046(3)
C(25) .5535(10) -.0776(3) .2214(4) .035(2)
C(26) .6496(10) -.0774(3) .2739(4) .033(2)
C(31) .8980(12) -.0412(3) .4174(5) .050(3)
C(32) .9029(14) -.0402(3) .4871(6) .071(4)
C(33) .7806(13) -.0357(3) .5166(6) .072(4)
C(34) .6528(14) -.0342(3) .4857(6) .071(4)
C(35) .6455(12) -.0338(3) .4156(5) .057(3)
C(36) .7707(10) -.0364(3) .3823(4) .036(2)
C(41) 1.0912(10) .0737(3) .2014(5) .038(2)
C(42) 1.2209(11) .0933(3) .1965(5) .048(3)
C(43) 1.2783(12) .0980(3) .1360(5) .049(3)
C(44) 1.2043(11) .0853(3) .0804(5) .049(3)
C(45) 1.0739(11) .0668(3) .0849(5) .046(3)
C(46) 1.0172(10) .0602(3) .1456(4) .032(2)
C(51) .6842(10) .0308(3) .0316(5) .043(3)
C(52) .5951(11) .0481(3) -.0167(5) .053(3)
C(53) .5677(12) .0867(3) -.0160(6) .061(3)
C(54) .6323(12) .1095(3) .0306(5) .062(3)
C(55) .7213(11) .0924(3) .0795(5) .048(3)
C(56) .7469(9) .0532(3) .0802(4) .030(2)
C(1') .9214(11) .2932(3) .4151(5) .044(4)
C(2') .7998(11) .2652(3) .3036(6) .054(4)
C(3') .7940(11) .1898(3) .3465(5) .051(4)
C(4') .6859(11) .2455(3) .4233(5) .043(4)
C(5') 1.1516(9) .1886(3) .5014(4) .028(3)
C(6') 1.2871(10) .2072(3) .4922(4) .034(3)
C(7') 1.3967(11) .1803(3) .5048(4) .041(4)
C(8') 1.3314(11) .1442(3) .5206(4) .038(4)
C(9') 1.1843(11) .1501(3) .5195(5) .040(4)
C(10') 1.3464(10) .1758(3) .3420(4) .039(4)
C(11') 1.3745(12) .1369(3) .3581(5) .046(4)
C(12') 1.2404(12) .1187(3) .3635(4) .044(4)
C(13') 1.1301(10) .1456(2) .3535(4) .031(3)
C(14') 1.1978(10) .1817(2) .3392(4) .027(3)
C(21') .8706(13) .2702(3) .5676(5) .060(3)
C(22') .8697(12) .2983(3) .6170(5) .055(3)
C(23') .9876(11) .3029(3) .6554(5) .053(3)
C(24') 1.1049(13) .2804(3) .6498(6) .066(3)
C(25') 1.1033(12) .2519(3) .6009(5) .055(3)
C(26') .9870(10) .2468(3) .5583(5) .037(2)
C(31') .8296(12) .1741(3) .5915(6) .061(3)
C(32') .7529(13) .1433(4) .6171(7) .077(4)
C(33') .7115(13) .1140(4) .5793(6) .072(4)
C(34') .7436(14) .1119(4) .5157(7) .086(4)
C(35') .8226(12) .1431(3) .4883(6) .061(3)
C(36') .8670(10) .1733(3) .5277(5) .038(2)
C(41') 1.0260(10) .1843(3) .2077(5) .042(3)
C(42') .9885(11) .1801(3) .1405(5) .056(3)
C(43') .9776(12) .2115(3) .1003(6) .059(3)
C(44') 1.0058(11) .2471(3) .1262(5) .054(3)
C(45') 1.0444(10) .2516(3) .1921(5) .043(3)
C(46') 1.0554(9) .2201(2) .2333(4) .029(2)
C(51') 1.3329(11) .2659(3) .2735(5) .046(3)
C(52') 1.4374(12) .2947(3) .2763(6) .064(3)
C(53') 1.4465(12) .3185(3) .3286(6) .061(3)
C(54') 1.3558(12) .3161(3) .3793(6) .060(3)
C(55') 1.2508(10) .2870(3) .3763(5) .040(3)
C(56') 1.2397(10) .2623(3) .3239(4) .034(2)
H(6A) 1.0538 .0002 .2736 ?
H(7A) 1.2624 -.0406 .2370 ?
H(A) 1.1819 -.1095 .2285 ?
H(9A) .9214 -.1123 .2591 ?
H(10A) 1.1291 -.0080 .0937 ?
H(11A) 1.1235 -.0798 .0715 ?
H(12A) .8779 -.1047 .0935 ?
H(13A) .7280 -.0484 .1308 ?
H(21A) .7286 -.1107 .3496 ?
H(22A) .6025 -.1664 .3205 ?
H(23A) .4472 -.1665 .2278 ?
H(24A) .4151 -.1110 .1644 ?
H(25A) .5408 -.0547 .1957 ?
H(31A) .9847 -.0437 .3945 ?
H(32A) .9929 -.0424 .5112 ?
H(33A) .7839 -.0354 .5636 ?
H(34A) .5661 -.0318 .5087 ?
H(35A) .5555 -.0316 .3915 ?
H(41A) 1.0522 .0699 .2435 ?
H(42A) 1.2714 .1026 .2353 ?
H(43A) 1.3679 .1111 .1327 ?
H(44A) 1.2433 .0891 .0382 ?
H(45A) 1.0234 .0576 .0461 ?
H(51A) .7016 .0036 .0312 ?
H(52A) .5507 .0324 -.0505 ?
H(53A) .5059 .0981 -.0493 ?
H(54A) .6149 .1366 .0310 ?
H(55A) .7656 .1081 .1132 ?
H(6'A) 1.2987 .2336 .4801 ?
H(7'A) 1.4972 .1849 .5024 ?
H(8'A) 1.3802 .1205 .5296 ?
H(9'A) 1.1147 .1307 .5274 ?
H(10B) 1.4165 .1953 .3352 ?
H(11B) 1.4668 .1252 .3641 ?
H(12B) 1.2272 .0923 .3753 ?
H(13B) 1.0293 .1410 .3543 ?
H(21B) .7874 .2669 .5390 ?
H(22B) .7872 .3142 .6221 ?
H(23B) .9883 .3221 .6891 ?
H(24B) 1.1881 .2838 .6784 ?
H(25B) 1.1858 .2361 .5957 ?
H(31B) .8588 .1955 .6187 ?
H(32B) .7288 .1439 .6622 ?
H(33B) .6582 .0933 .5973 ?
H(34B) .7144 .0906 .4885 ?
H(35B) .8467 .1425 .4432 ?
H(41B) 1.0328 .1622 .2357 ?
H(42B) .9692 .1550 .1229 ?
H(43B) .9514 .2085 .0546 ?
H(44B) .9989 .2692 .0981 ?
H(45B) 1.0637 .2768 .2097 ?
H(51B) 1.3254 .2487 .2369 ?
H(52B) 1.5019 .2971 .2414 ?
H(53B) 1.5186 .3381 .3303 ?
H(54B) 1.3633 .3334 .4159 ?
H(55B) 1.1862 .2846 .4113 ?
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(NT1) Fe C(NT2) 179.2(4) yes
C(1) Mo(1) C(2) 85.9(4) yes
C(1) Mo(1) C(3) 171.8(4) yes
C(1) Mo(1) C(4) 85.7(4) yes
C(2) Mo(1) C(3) 88.8(4) yes
C(2) Mo(1) C(4) 85.3(4) yes
C(3) Mo(1) C(4) 87.6(5) yes
P(1) Mo(1) P(2) 97.70(10) yes
P(1) Mo(1) C(1) 98.9(3) yes
P(1) Mo(1) C(2) 172.3(3) yes
P(1) Mo(1) C(3) 85.7(3) yes
P(1) Mo(1) C(4) 89.1(3) yes
P(2) Mo(1) C(1) 86.3(3) yes
P(2) Mo(1) C(2) 88.6(3) yes
P(2) Mo(1) C(3) 99.9(3) yes
P(2) Mo(1) C(4) 170.2(3) yes
C(NT1') Fe C(NT2') 178.3(4) yes
C(1') Mo(1') C(2') 84.0(5) yes
C(1') Mo(1') C(3') 169.0(4) yes
C(1') Mo(1') C(4') 86.9(4) yes
C(2') Mo(1') C(3') 88.0(5) yes
C(2') Mo(1') C(4') 89.5(4) yes
C(3') Mo(1') C(4') 85.5(4) yes
P(1') Mo(1') P(2') 94.90(10) yes
P(1') Mo(1') C(1') 90.8(3) yes
P(1') Mo(1') C(2') 174.7(4) yes
P(1') Mo(1') C(3') 97.1(3) yes
P(1') Mo(1') C(4') 89.5(3) yes
P(2') Mo(1') C(1') 99.2(3) yes
P(2') Mo(1') C(2') 86.6(3) yes
P(2') Mo(1') C(3') 87.8(3) yes
P(2') Mo(1') C(4') 172.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) P(1) 2.560(3) yes
Mo(1) P(2) 2.593(3) yes
Mo(1) C(1) 2.024(11) yes
Mo(1) C(2) 1.978(10) yes
Mo(1) C(3) 2.031(11) yes
Mo(1) C(4) 1.963(11) yes
O(1) C(1) 1.152(13) yes
O(3) C(3) 1.139(14) yes
O(2) C(2) 1.127(12) yes
O(4) C(4) 1.154(15) yes
Fe(1) Cp(1) 1.649(9) yes
Fe(1) Cp(2) 1.643(9) yes
P(1) P(2) 3.880(4) yes
Mo(1') P(1') 2.571(3) yes
Mo(1') P(2') 2.536(3) yes
Mo(1') C(1') 2.035(11) yes
Mo(1') C(2') 1.977(11) yes
Mo(1') C(3') 2.011(11) yes
Mo(1') C(4') 1.997(10) yes
O(1') C(1') 1.135(13) yes
O(3') C(3') 1.134(15) yes
O(2') C(2') 1.144(14) yes
O(4') C(4') 1.130(13) yes
Fe(1') Cp(1') 1.643(9) yes
Fe(1') Cp(2') 1.644(9) yes
P(1') P(2') 3.764(4) yes
Fe(1) C(5) 2.024(9) no
Fe(1) C(7) 2.046(10) no
Fe(1) C(9) 2.041(10) no
Fe(1) C(11) 2.044(11) no
Fe(1) C(13) 2.027(9) no
Fe(1') C(5') 2.037(9) no
Fe(1') C(7') 2.040(9) no
Fe(1') C(9') 2.058(10) no
Fe(1') C(11') 2.053(10) no
Fe(1') C(13') 2.030(9) no
P(1) C(5) 1.805(10) no
P(1) C(36) 1.842(9) no
P(2) C(46) 1.827(9) no
P(1') C(5') 1.823(9) no
P(1') C(36') 1.829(10) no
P(2') C(46') 1.839(9) no
C(5) C(6) 1.407(13) no
C(6) C(7) 1.424(14) no
C(8) C(9) 1.413(14) no
C(10) C(14) 1.437(14) no
C(12) C(13) 1.419(14) no
C(21) C(22) 1.372(14) no
C(22) C(23) 1.376(15) no
C(24) C(25) 1.401(13) no
C(31) C(32) 1.422(16) no
C(32) C(33) 1.329(18) no
C(34) C(35) 1.433(16) no
C(41) C(42) 1.401(14) no
C(42) C(43) 1.380(15) no
C(44) C(45) 1.387(14) no
C(51) C(52) 1.402(14) no
C(52) C(53) 1.368(15) no
C(54) C(55) 1.404(15) no
C(5') C(6') 1.446(13) no
C(6') C(7') 1.406(14) no
C(8') C(9') 1.393(15) no
C(10') C(14') 1.406(13) no
C(12') C(13') 1.403(14) no
C(21') C(22') 1.408(15) no
C(22') C(23') 1.335(15) no
C(24') C(25') 1.409(15) no
C(31') C(32') 1.405(17) no
C(32') C(33') 1.327(18) no
C(34') C(35') 1.442(18) no
C(41') C(42') 1.409(14) no
C(42') C(43') 1.367(16) no
Fe(1) C(6) 2.030(9) no
Fe(1) C(8) 2.063(10) no
Fe(1) C(10) 2.033(10) no
Fe(1) C(12) 2.054(10) no
Fe(1) C(14) 2.027(9) no
Fe(1') C(6') 2.010(9) no
Fe(1') C(8') 2.053(9) no
Fe(1') C(10') 2.038(9) no
Fe(1') C(12') 2.053(9) no
Fe(1') C(14') 2.020(8) no
P(1) C(26) 1.831(9) no
P(2) C(14) 1.809(9) no
P(2) C(56) 1.847(9) no
P(1') C(26') 1.828(9) no
P(2') C(14') 1.821(9) no
P(2') C(56') 1.840(9) no
C(5) C(9) 1.436(13) no
C(7) C(8) 1.389(15) no
C(10) C(11) 1.411(15) no
C(11) C(12) 1.397(17) no
C(13) C(14) 1.419(13) no
C(21) C(26) 1.397(13) no
C(23) C(24) 1.378(14) no
C(25) C(26) 1.368(12) no
C(31) C(36) 1.366(14) no
C(33) C(34) 1.329(18) no
C(35) C(36) 1.376(15) no
C(41) C(46) 1.389(13) no
C(43) C(44) 1.379(14) no
C(45) C(46) 1.390(14) no
C(51) C(56) 1.374(13) no
C(53) C(54) 1.360(16) no
C(55) C(56) 1.385(13) no
C(5') C(9') 1.418(13) no
C(7') C(8') 1.439(14) no
C(10') C(11') 1.416(14) no
C(11') C(12') 1.416(16) no
C(13') C(14') 1.444(12) no
C(21') C(26') 1.382(15) no
C(23') C(24') 1.358(16) no
C(25') C(26') 1.376(14) no
C(31') C(36') 1.367(15) no
C(33') C(34') 1.350(19) no
C(35') C(36') 1.378(15) no
C(41') C(46') 1.376(13) no
C(43') C(44') 1.369(15) no
C(44') C(45') 1.388(14) no
C(51') C(52') 1.402(15) no
C(52') C(53') 1.351(16) no
C(54') C(55') 1.413(15) no
C(45') C(46') 1.385(13) no
C(51') C(56') 1.386(14) no
C(53') C(54') 1.372(16) no
C(55') C(56') 1.374(13) no
