#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/67/2006705.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_2006705
loop_
_publ_author_name
'Shawkataly, Omar bin'
'Umathavan, Arumugam'
'Ramalingam, Kuppukkannu'
'Fun, Hoong-Kun'
'Ibrahim, Abdul Razak'
_publ_section_title
trans-Tetracarbonylbis[tris(4-chlorophenyl)phosphine-P]molybdenum(0)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1543
_journal_page_last               1545
_journal_paper_doi               10.1107/S0108270197009384
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo (C O)4 (C18 H12 Cl3 P)2]'
_chemical_formula_sum            'C40 H24 Cl6 Mo O4 P2'
_chemical_formula_weight         939.17
_chemical_name_systematic
;
trans-Tetracarbonylbis[tris(4-chlorophenyl)phosphine]molybdenum(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.410(10)
_cell_angle_beta                 90.050(10)
_cell_angle_gamma                112.610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7250(10)
_cell_length_b                   11.126(2)
_cell_length_c                   18.368(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      5.38
_cell_volume                     2019.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'θ/2θ 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  0.041
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10659
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   'empirical \y scans  (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular slab'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         '1.03 e \%A^-3^ (0.93\%A from Mo2)'
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.810
_refine_ls_goodness_of_fit_obs   0.968
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_restrained_S_obs      0.968
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         .102
_reflns_number_observed          4804
_reflns_number_total             9197
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1322.cif
_cod_data_source_block           aomar30
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0538P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 0 0 0 .03004(15) Uani d S 1 . Mo
Mo2 .5000 .5000 .5000 .03006(15) Uani d S 1 . Mo
P1 .03427(12) -.10005(12) .11210(6) .0334(3) Uani d . 1 . P
P2 .53331(12) .39543(11) .38290(6) .0329(3) Uani d . 1 . P
Cl1 .6400(2) -.0384(2) .17432(10) .0831(5) Uani d . 1 . Cl
Cl2 -.3379(2) -.70273(13) .08505(8) .0671(4) Uani d . 1 . Cl
Cl3 -.0869(2) .1208(2) .41898(10) .1165(8) Uani d . 1 . Cl
Cl4 1.1174(2) .5282(2) .25752(10) .0954(6) Uani d . 1 . Cl
Cl5 .3165(2) .5215(2) .08720(9) .0998(7) Uani d . 1 . Cl
Cl6 .2893(2) -.21148(14) .42188(10) .0873(6) Uani d . 1 . Cl
O1 .3140(4) .1750(4) .0054(2) .0739(12) Uani d . 1 . O
O2 .0495(5) -.2279(4) -.0900(2) .0765(13) Uani d . 1 . O
O3 .2201(4) .4757(4) .4317(2) .0779(13) Uani d . 1 . O
O4 .3572(4) .2196(4) .5589(2) .0689(12) Uani d . 1 . O
C1 .2071(5) -.0888(4) .1317(2) .0338(10) Uani d . 1 . C
C2 .2629(6) -.0653(6) .2012(3) .057(2) Uani d . 1 . C
C3 .3957(7) -.0494(7) .2144(3) .073(2) Uani d . 1 . C
C4 .4726(5) -.0604(5) .1569(3) .0507(13) Uani d . 1 . C
C5 .4210(5) -.0868(6) .0885(3) .0539(15) Uani d . 1 . C
C6 .2881(5) -.1004(6) .0750(3) .0506(14) Uani d . 1 . C
C7 -.0680(5) -.2762(4) .1089(2) .0383(11) Uani d . 1 . C
C8 -.2071(6) -.3178(5) .1145(3) .0479(13) Uani d . 1 . C
C9 -.2891(6) -.4485(6) .1079(3) .0522(14) Uani d . 1 . C
C10 -.2330(5) -.5389(5) .0925(3) .0434(12) Uani d . 1 . C
C11 -.0969(6) -.4996(5) .0859(3) .0516(14) Uani d . 1 . C
C12 -.0131(6) -.3679(5) .0944(3) .0455(13) Uani d . 1 . C
C13 -.0073(5) -.0432(5) .2012(2) .0370(11) Uani d . 1 . C
C14 .0373(6) .0900(6) .2181(3) .0461(14) Uani d . 1 . C
C15 .0156(6) .1413(6) .2850(3) .0566(15) Uani d . 1 . C
C16 -.0547(6) .0570(7) .3353(3) .064(2) Uani d . 1 . C
C17 -.1002(7) -.0735(7) .3216(3) .069(2) Uani d . 1 . C
C18 -.0755(6) -.1247(6) .2543(3) .0547(15) Uani d . 1 . C
C19 .1994(5) .1113(5) .0015(3) .0433(12) Uani d . 1 . C
C20 .0326(5) -.1454(5) -.0578(3) .0450(12) Uani d . 1 . C
C21 .7050(5) .4328(5) .3487(2) .0395(11) Uani d . 1 . C
C22 .8122(6) .5362(6) .3775(3) .0531(14) Uani d . 1 . C
C23 .9399(6) .5678(7) .3488(4) .069(2) Uani d . 1 . C
C24 .9576(6) .4917(7) .2929(3) .061(2) Uani d . 1 . C
C25 .8516(6) .3879(7) .2620(3) .058(2) Uani d . 1 . C
C26 .7250(6) .3580(6) .2898(3) .0479(13) Uani d . 1 . C
C27 .4566(5) .4230(5) .2992(2) .0368(11) Uani d . 1 . C
C28 .4663(6) .5482(6) .2885(3) .0479(14) Uani d . 1 . C
C29 .4233(7) .5784(7) .2241(4) .061(2) Uani d . 1 . C
C30 .3706(6) .4844(7) .1697(3) .0556(15) Uani d . 1 . C
C31 .3592(6) .3615(7) .1787(3) .057(2) Uani d . 1 . C
C32 .4018(5) .3301(5) .2427(3) .0472(13) Uani d . 1 . C
C33 .4655(5) .2182(4) .3858(2) .0360(11) Uani d . 1 . C
C34 .3259(5) .1486(5) .3850(3) .0423(12) Uani d . 1 . C
C35 .2714(6) .0161(5) .3962(3) .0483(13) Uani d . 1 . C
C36 .3568(6) -.0460(5) .4086(3) .0492(14) Uani d . 1 . C
C37 .4942(7) .0212(5) .4111(3) .0489(14) Uani d . 1 . C
C38 .5479(6) .1514(5) .3996(3) .0401(11) Uani d . 1 . C
C39 .3207(6) .4871(5) .4570(3) .0444(12) Uani d . 1 . C
C40 .4082(5) .3211(5) .5377(3) .0436(12) Uani d . 1 . C
H2 .197(8) -.084(7) .252(4) .12(3) Uiso d . 1 . H
H3 .432(7) -.035(6) .262(3) .10(2) Uiso d . 1 . H
H5 .461(5) -.101(5) .046(3) .051(15) Uiso d . 1 . H
H6 .252(5) -.123(5) .025(3) .056(15) Uiso d . 1 . H
H8 -.249(5) -.266(4) .123(3) .043(14) Uiso d . 1 . H
H9 -.379(7) -.483(6) .104(4) .10(3) Uiso d . 1 . H
H11 -.071(6) -.560(5) .077(3) .058(18) Uiso d . 1 . H
H12 .080(6) -.344(5) .089(3) .071(19) Uiso d . 1 . H
H14 .088(6) .150(6) .187(3) .08(2) Uiso d . 1 . H
H15 .049(5) .230(5) .302(3) .060(17) Uiso d . 1 . H
H17 -.136(7) -.125(6) .356(3) .08(2) Uiso d . 1 . H
H18 -.106(6) -.214(5) .248(3) .068(18) Uiso d . 1 . H
H22 .807(5) .597(5) .415(3) .052(15) Uiso d . 1 . H
H23 1.006(6) .644(5) .372(3) .072(19) Uiso d . 1 . H
H25 .858(5) .344(5) .226(3) .055(17) Uiso d . 1 . H
H26 .662(5) .300(4) .273(3) .039(15) Uiso d . 1 . H
H28 .496(5) .601(4) .327(2) .034(13) Uiso d . 1 . H
H29 .450(7) .652(6) .221(4) .08(3) Uiso d . 1 . H
H31 .329(5) .303(4) .152(2) .030(14) Uiso d . 1 . H
H32 .393(4) .244(4) .250(2) .025(11) Uiso d . 1 . H
H34 .270(6) .200(5) .378(3) .068(17) Uiso d . 1 . H
H35 .175(6) -.027(5) .402(3) .058(16) Uiso d . 1 . H
H37 .533(6) -.025(5) .416(3) .053(18) Uiso d . 1 . H
H38 .640(5) .199(4) .406(2) .035(13) Uiso d . 1 . H
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 Mo1 C19 . 2 180.0 ?
C19 Mo1 C20 . . 90.6(2) yes
C19 Mo1 C20 2 . 89.4(2) ?
C19 Mo1 C20 . 2 89.4(2) ?
C19 Mo1 C20 2 2 90.6(2) ?
C20 Mo1 C20 . 2 180.0 ?
C19 Mo1 P1 . . 89.45(14) yes
C19 Mo1 P1 2 . 90.55(14) ?
C20 Mo1 P1 . . 87.15(13) yes
C20 Mo1 P1 2 . 92.85(13) ?
C19 Mo1 P1 . 2 90.55(14) ?
C19 Mo1 P1 2 2 89.45(14) ?
C20 Mo1 P1 . 2 92.85(13) ?
C20 Mo1 P1 2 2 87.15(13) ?
P1 Mo1 P1 . 2 180.0 ?
C40 Mo2 C40 . 2_666 180.0000(10) ?
C40 Mo2 C39 . 2_666 90.2(2) ?
C40 Mo2 C39 2_666 2_666 89.8(2) ?
C40 Mo2 C39 . . 89.8(2) yes
C40 Mo2 C39 2_666 . 90.2(2) ?
C39 Mo2 C39 2_666 . 180.0 ?
C40 Mo2 P2 . 2_666 91.14(13) ?
C40 Mo2 P2 2_666 2_666 88.86(13) ?
C39 Mo2 P2 2_666 2_666 87.00(14) ?
C39 Mo2 P2 . 2_666 93.00(14) ?
C40 Mo2 P2 . . 88.86(13) yes
C40 Mo2 P2 2_666 . 91.14(13) ?
C39 Mo2 P2 2_666 . 93.00(14) ?
C39 Mo2 P2 . . 87.00(14) yes
P2 Mo2 P2 2_666 . 180.0 ?
C13 P1 C7 . . 102.3(2) yes
C13 P1 C1 . . 100.5(2) yes
C7 P1 C1 . . 103.8(2) yes
C13 P1 Mo1 . . 119.5(2) yes
C7 P1 Mo1 . . 111.85(15) yes
C1 P1 Mo1 . . 116.71(15) yes
C33 P2 C27 . . 103.9(2) yes
C33 P2 C21 . . 103.0(2) yes
C27 P2 C21 . . 97.8(2) yes
C33 P2 Mo2 . . 110.96(14) yes
C27 P2 Mo2 . . 118.6(2) yes
C21 P2 Mo2 . . 120.3(2) yes
C2 C1 C6 . . 117.2(5) ?
C2 C1 P1 . . 122.6(4) ?
C6 C1 P1 . . 120.1(3) ?
C1 C2 C3 . . 121.8(5) ?
C4 C3 C2 . . 119.1(5) ?
C5 C4 C3 . . 121.0(5) ?
C5 C4 Cl1 . . 120.5(4) ?
C3 C4 Cl1 . . 118.5(4) ?
C4 C5 C6 . . 119.9(5) ?
C1 C6 C5 . . 120.9(5) ?
C12 C7 C8 . . 118.7(5) ?
C12 C7 P1 . . 122.3(4) ?
C8 C7 P1 . . 118.8(4) ?
C9 C8 C7 . . 121.1(5) ?
C10 C9 C8 . . 119.5(5) ?
C11 C10 C9 . . 120.1(5) ?
C11 C10 Cl2 . . 121.1(4) ?
C9 C10 Cl2 . . 118.7(4) ?
C10 C11 C12 . . 120.7(5) ?
C7 C12 C11 . . 119.9(5) ?
C18 C13 C14 . . 117.3(5) ?
C18 C13 P1 . . 124.2(4) ?
C14 C13 P1 . . 118.4(4) ?
C15 C14 C13 . . 122.3(5) ?
C16 C15 C14 . . 118.4(6) ?
C17 C16 C15 . . 121.7(5) ?
C17 C16 Cl3 . . 119.6(5) ?
C15 C16 Cl3 . . 118.7(5) ?
C16 C17 C18 . . 119.6(6) ?
C13 C18 C17 . . 120.7(6) ?
O1 C19 Mo1 . . 177.2(4) ?
O2 C20 Mo1 . . 179.3(5) ?
C22 C21 C26 . . 118.8(5) ?
C22 C21 P2 . . 121.2(4) ?
C26 C21 P2 . . 119.9(4) ?
C21 C22 C23 . . 120.9(6) ?
C24 C23 C22 . . 119.3(6) ?
C23 C24 C25 . . 121.4(5) ?
C23 C24 Cl4 . . 119.9(5) ?
C25 C24 Cl4 . . 118.7(5) ?
C24 C25 C26 . . 119.1(6) ?
C25 C26 C21 . . 120.5(6) ?
C32 C27 C28 . . 117.0(5) ?
C32 C27 P2 . . 124.3(4) ?
C28 C27 P2 . . 118.3(4) ?
C29 C28 C27 . . 121.3(6) ?
C30 C29 C28 . . 119.8(6) ?
C31 C30 C29 . . 120.2(5) ?
C31 C30 Cl5 . . 119.5(5) ?
C29 C30 Cl5 . . 120.3(5) ?
C30 C31 C32 . . 120.6(6) ?
C31 C32 C27 . . 121.0(6) ?
C38 C33 C34 . . 117.8(5) ?
C38 C33 P2 . . 121.7(4) ?
C34 C33 P2 . . 119.8(4) ?
C35 C34 C33 . . 121.0(5) ?
C36 C35 C34 . . 119.0(5) ?
C35 C36 C37 . . 120.8(5) ?
C35 C36 Cl6 . . 119.2(4) ?
C37 C36 Cl6 . . 120.0(5) ?
C38 C37 C36 . . 120.2(6) ?
C37 C38 C33 . . 121.0(5) ?
O3 C39 Mo2 . . 177.5(5) yes
O4 C40 Mo2 . . 179.4(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 C19 . 2.017(5) yes
Mo1 C19 2 2.017(5) ?
Mo1 C20 . 2.024(5) yes
Mo1 C20 2 2.024(5) ?
Mo1 P1 . 2.4900(12) yes
Mo1 P1 2 2.4900(12) ?
Mo2 C40 . 2.017(5) yes
Mo2 C40 2_666 2.017(5) ?
Mo2 C39 2_666 2.029(6) ?
Mo2 C39 . 2.029(6) yes
Mo2 P2 2_666 2.4760(12) ?
Mo2 P2 . 2.4760(12) yes
P1 C13 . 1.836(4) yes
P1 C7 . 1.838(5) yes
P1 C1 . 1.843(5) yes
P2 C33 . 1.825(5) yes
P2 C27 . 1.838(5) yes
P2 C21 . 1.844(5) yes
Cl1 C4 . 1.743(5) yes
Cl2 C10 . 1.732(5) yes
Cl3 C16 . 1.746(5) yes
Cl4 C24 . 1.739(6) yes
Cl5 C30 . 1.750(5) yes
Cl6 C36 . 1.733(5) yes
O1 C19 . 1.158(6) ?
O2 C20 . 1.135(5) ?
O3 C39 . 1.133(6) ?
O4 C40 . 1.141(5) ?
C1 C2 . 1.377(6) ?
C1 C6 . 1.388(6) ?
C2 C3 . 1.386(8) ?
C3 C4 . 1.368(8) ?
C4 C5 . 1.342(7) ?
C5 C6 . 1.394(7) ?
C7 C12 . 1.375(6) ?
C7 C8 . 1.388(7) ?
C8 C9 . 1.378(7) ?
C9 C10 . 1.372(7) ?
C10 C11 . 1.361(8) ?
C11 C12 . 1.392(7) ?
C13 C18 . 1.380(7) ?
C13 C14 . 1.386(7) ?
C14 C15 . 1.382(7) ?
C15 C16 . 1.365(8) ?
C16 C17 . 1.349(9) ?
C17 C18 . 1.399(8) ?
C21 C22 . 1.355(7) ?
C21 C26 . 1.394(7) ?
C22 C23 . 1.390(8) ?
C23 C24 . 1.352(8) ?
C24 C25 . 1.364(8) ?
C25 C26 . 1.374(7) ?
C27 C32 . 1.378(6) ?
C27 C28 . 1.383(7) ?
C28 C29 . 1.374(8) ?
C29 C30 . 1.354(9) ?
C30 C31 . 1.345(8) ?
C31 C32 . 1.371(8) ?
C33 C38 . 1.388(6) ?
C33 C34 . 1.396(7) ?
C34 C35 . 1.389(7) ?
C35 C36 . 1.369(8) ?
C36 C37 . 1.372(8) ?
C37 C38 . 1.367(7) ?
