#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015011.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_7015011
loop_
_publ_author_name
'Albrecht, Carolin'
'Bode, Maren'
'Pérez, Janaina Marinas'
'Daniels, Jörg'
'Schnakenburg, Gregor'
'Streubel, Rainer'
_publ_section_title
;
 First examples of oxaphosphirane pentacarbonylchromium(0) and
 -molybdenum(0) complexes: synthesis, structures and reactions
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2654
_journal_paper_doi               10.1039/c0dt01509a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C22 H21 Mo O6 P'
_chemical_formula_sum            'C22 H21 Mo O6 P'
_chemical_formula_weight         508.30
_chemical_name_systematic
;
?
;
_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                101.544(2)
_cell_angle_beta                 109.683(2)
_cell_angle_gamma                102.938(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4496(3)
_cell_length_b                   10.3509(3)
_cell_length_c                   13.0818(4)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.46
_cell_measurement_theta_min      2.41
_cell_volume                     1120.03(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16877
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.5944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                4831
_reflns_number_total             5394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01509A.TXT
_cod_data_source_block           Greg1088f
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1120.03(6)
_cod_database_code               7015011
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
C1 C 0.24996(19) 0.89489(18) 0.87808(15) 0.0191(3) Uani 1 1 d . . .
H1A H 0.3033 0.9769 0.8600 0.023 Uiso 1 1 calc R . .
C2 C 0.35569(19) 0.82010(17) 0.93352(15) 0.0200(4) Uani 1 1 d . . .
C3 C 0.4764(2) 0.8054(2) 0.89909(17) 0.0273(4) Uani 1 1 d . . .
H3A H 0.4899 0.8427 0.8410 0.033 Uiso 1 1 calc R . .
C4 C 0.5775(2) 0.7364(2) 0.94922(19) 0.0325(5) Uani 1 1 d . . .
H4A H 0.6601 0.7267 0.9254 0.039 Uiso 1 1 calc R . .
C5 C 0.5588(2) 0.6818(2) 1.03337(18) 0.0302(5) Uani 1 1 d . . .
H5A H 0.6274 0.6335 1.0667 0.036 Uiso 1 1 calc R . .
C6 C 0.4400(2) 0.6974(2) 1.06942(17) 0.0284(4) Uani 1 1 d . . .
H6A H 0.4282 0.6609 1.1282 0.034 Uiso 1 1 calc R . .
C7 C 0.3378(2) 0.76660(19) 1.01957(15) 0.0229(4) Uani 1 1 d . . .
H7A H 0.2562 0.7772 1.0442 0.027 Uiso 1 1 calc R . .
C8 C -0.0250(2) 0.92609(17) 0.70278(14) 0.0172(3) Uani 1 1 d . . .
C9 C -0.1838(2) 0.92572(17) 0.70626(15) 0.0182(3) Uani 1 1 d . . .
C10 C -0.2973(2) 0.86267(17) 0.60022(15) 0.0196(4) Uani 1 1 d . . .
C11 C -0.2249(2) 0.81534(17) 0.52238(14) 0.0194(4) Uani 1 1 d . . .
C12 C -0.0667(2) 0.85083(17) 0.57984(14) 0.0184(3) Uani 1 1 d . . .
C13 C 0.0918(2) 1.07339(18) 0.74517(16) 0.0247(4) Uani 1 1 d . . .
H13A H 0.1245 1.1110 0.8275 0.037 Uiso 1 1 calc R . .
H13B H 0.0405 1.1328 0.7065 0.037 Uiso 1 1 calc R . .
H13C H 0.1850 1.0707 0.7287 0.037 Uiso 1 1 calc R . .
C14 C -0.1991(2) 0.9905(2) 0.81312(16) 0.0257(4) Uani 1 1 d . . .
H14A H -0.1215 1.0837 0.8505 0.039 Uiso 1 1 calc R . .
H14B H -0.1797 0.9331 0.8643 0.039 Uiso 1 1 calc R . .
H14C H -0.3062 0.9973 0.7947 0.039 Uiso 1 1 calc R . .
C15 C -0.4719(2) 0.8421(2) 0.56207(18) 0.0302(4) Uani 1 1 d . . .
H15A H -0.4934 0.8859 0.6265 0.045 Uiso 1 1 calc R . .
H15B H -0.5304 0.7425 0.5337 0.045 Uiso 1 1 calc R . .
H15C H -0.5057 0.8845 0.5012 0.045 Uiso 1 1 calc R . .
C16 C -0.3215(2) 0.7417(2) 0.39811(16) 0.0283(4) Uani 1 1 d . . .
H16A H -0.3730 0.8030 0.3625 0.043 Uiso 1 1 calc R . .
H16B H -0.4024 0.6573 0.3891 0.043 Uiso 1 1 calc R . .
H16C H -0.2523 0.7167 0.3616 0.043 Uiso 1 1 calc R . .
C17 C 0.0567(2) 0.8274(2) 0.53700(16) 0.0257(4) Uani 1 1 d . . .
H17A H 0.1281 0.7909 0.5884 0.038 Uiso 1 1 calc R . .
H17B H 0.1176 0.9156 0.5339 0.038 Uiso 1 1 calc R . .
H17C H 0.0052 0.7604 0.4606 0.038 Uiso 1 1 calc R . .
C18 C -0.2126(2) 0.36337(19) 0.72584(16) 0.0238(4) Uani 1 1 d . . .
C19 C -0.3208(2) 0.59815(18) 0.70526(16) 0.0236(4) Uani 1 1 d . . .
C20 C -0.1482(2) 0.51794(18) 0.57471(16) 0.0223(4) Uani 1 1 d . . .
C21 C 0.0998(2) 0.51100(18) 0.77708(15) 0.0217(4) Uani 1 1 d . . .
C22 C -0.0745(2) 0.60900(18) 0.91308(16) 0.0214(4) Uani 1 1 d . . .
O1 O 0.12992(14) 0.91383(12) 0.92195(10) 0.0198(3) Uani 1 1 d . . .
O2 O -0.26864(17) 0.25066(14) 0.71917(13) 0.0348(4) Uani 1 1 d . . .
O3 O -0.44432(16) 0.60868(15) 0.68253(14) 0.0354(4) Uani 1 1 d . . .
O4 O -0.17662(16) 0.48743(14) 0.47980(11) 0.0288(3) Uani 1 1 d . . .
O5 O 0.20488(16) 0.47132(15) 0.78915(12) 0.0320(3) Uani 1 1 d . . .
O6 O -0.06192(17) 0.63342(15) 1.00525(12) 0.0297(3) Uani 1 1 d . . .
P P 0.04263(5) 0.81102(4) 0.78738(4) 0.01549(9) Uani 1 1 d . . .
Mo Mo -0.106084(16) 0.563705(14) 0.745360(12) 0.01639(5) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 116.31(15) . . ?
O1 C1 P 60.36(8) . . ?
C2 C1 P 123.27(12) . . ?
O1 C1 H1A 115.2 . . ?
C2 C1 H1A 115.2 . . ?
P C1 H1A 115.2 . . ?
C3 C2 C7 119.58(17) . . ?
C3 C2 C1 118.65(17) . . ?
C7 C2 C1 121.76(17) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.01(18) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.08(19) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 C6 119.81(19) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C12 C8 C9 103.69(13) . . ?
C12 C8 C13 113.94(15) . . ?
C9 C8 C13 112.09(15) . . ?
C12 C8 P 106.90(11) . . ?
C9 C8 P 105.30(11) . . ?
C13 C8 P 114.03(11) . . ?
C10 C9 C14 129.28(17) . . ?
C10 C9 C8 108.47(16) . . ?
C14 C9 C8 122.22(15) . . ?
C9 C10 C11 109.55(16) . . ?
C9 C10 C15 127.38(18) . . ?
C11 C10 C15 123.07(16) . . ?
C12 C11 C10 109.81(15) . . ?
C12 C11 C16 128.21(18) . . ?
C10 C11 C16 121.97(16) . . ?
C11 C12 C17 129.38(17) . . ?
C11 C12 C8 108.46(15) . . ?
C17 C12 C8 122.15(15) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 Mo 177.20(16) . . ?
O3 C19 Mo 175.61(15) . . ?
O4 C20 Mo 176.94(15) . . ?
O5 C21 Mo 174.35(15) . . ?
O6 C22 Mo 177.89(15) . . ?
C1 O1 P 69.96(8) . . ?
O1 P C1 49.68(7) . . ?
O1 P C8 104.44(7) . . ?
C1 P C8 107.98(8) . . ?
O1 P Mo 119.51(5) . . ?
C1 P Mo 125.61(6) . . ?
C8 P Mo 124.63(5) . . ?
C18 Mo C19 89.68(7) . . ?
C18 Mo C22 88.40(7) . . ?
C19 Mo C22 89.38(7) . . ?
C18 Mo C20 91.10(7) . . ?
C19 Mo C20 88.09(7) . . ?
C22 Mo C20 177.43(7) . . ?
C18 Mo C21 85.87(7) . . ?
C19 Mo C21 174.96(7) . . ?
C22 Mo C21 92.87(7) . . ?
C20 Mo C21 89.61(7) . . ?
C18 Mo P 174.55(5) . . ?
C19 Mo P 93.64(5) . . ?
C22 Mo P 87.32(5) . . ?
C20 Mo P 93.32(5) . . ?
C21 Mo P 90.97(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.465(2) . ?
C1 C2 1.485(2) . ?
C1 P 1.8056(17) . ?
C1 H1A 1.0000 . ?
C2 C3 1.387(3) . ?
C2 C7 1.392(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C12 1.511(2) . ?
C8 C9 1.516(2) . ?
C8 C13 1.532(2) . ?
C8 P 1.8557(17) . ?
C9 C10 1.350(2) . ?
C9 C14 1.493(3) . ?
C10 C11 1.471(3) . ?
C10 C15 1.504(3) . ?
C11 C12 1.350(2) . ?
C11 C16 1.500(2) . ?
C12 C17 1.498(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.141(2) . ?
C18 Mo 2.0145(18) . ?
C19 O3 1.140(2) . ?
C19 Mo 2.0494(19) . ?
C20 O4 1.138(2) . ?
C20 Mo 2.064(2) . ?
C21 O5 1.132(2) . ?
C21 Mo 2.0682(19) . ?
C22 O6 1.140(2) . ?
C22 Mo 2.051(2) . ?
O1 P 1.6706(12) . ?
P Mo 2.4770(4) . ?
