#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060149.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_4060149
loop_
_publ_author_name
'Irina Kalinina, Bruno Donnadieu, Francois Mathey'
_publ_section_title
;
Reaction of Terminal Phosphinidene
Complexes with Acetylenic Alcohols:
Intramolecular Hydrophospination
of a Phosphirene Ring.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049272r
_journal_year                    2005
_chemical_formula_sum            'C21 H15 Mo O6 P'
_chemical_formula_weight         490.24
_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                79.068(5)
_cell_angle_beta                 76.955(5)
_cell_angle_gamma                79.595(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4327(6)
_cell_length_b                   10.8085(8)
_cell_length_c                   11.9867(10)
_cell_measurement_reflns_used    4892
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.76
_cell_volume                     1034.12(14)
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20076
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                5423
_reflns_number_total             7715
_reflns_threshold_expression     >2sigma(I)
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4060149
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
Mo1 Mo 0.48083(2) 0.231996(16) 0.832143(16) 0.03083(6) Uani 1 1 d . . .
P1 P 0.71581(7) 0.31235(5) 0.69265(5) 0.03001(11) Uani 1 1 d . . .
O1 O 0.67596(19) 0.38431(15) 0.56853(14) 0.0404(4) Uani 1 1 d . . .
O2 O 0.6048(3) -0.04987(17) 0.77991(19) 0.0609(5) Uani 1 1 d . . .
O3 O 0.7011(3) 0.1727(2) 1.02350(19) 0.0733(6) Uani 1 1 d . . .
O4 O 0.1707(3) 0.1340(2) 1.0027(2) 0.0697(6) Uani 1 1 d . . .
O5 O 0.3708(3) 0.51012(18) 0.9010(2) 0.0635(6) Uani 1 1 d . . .
O6 O 0.2920(2) 0.29563(18) 0.62110(18) 0.0534(5) Uani 1 1 d . . .
C1 C 0.8261(3) 0.3924(2) 0.4823(2) 0.0407(5) Uani 1 1 d . . .
H1A H 0.8746 0.4677 0.4867 0.049 Uiso 1 1 calc R . .
H1B H 0.8020 0.4016 0.4038 0.049 Uiso 1 1 calc R . .
C2 C 0.9474(3) 0.2710(2) 0.50479(18) 0.0337(4) Uani 1 1 d . . .
H2A H 0.9442 0.2107 0.4529 0.040 Uiso 1 1 calc R . .
H2B H 1.0607 0.2918 0.4897 0.040 Uiso 1 1 calc R . .
C3 C 0.8979(2) 0.21215(18) 0.62985(18) 0.0291(4) Uani 1 1 d . . .
C4 C 0.9631(2) 0.10497(19) 0.69012(18) 0.0306(4) Uani 1 1 d . . .
H4 H 0.9069 0.0863 0.7681 0.037 Uiso 1 1 calc R . .
C5 C 1.1074(2) 0.01172(18) 0.65523(18) 0.0298(4) Uani 1 1 d . . .
C6 C 1.2056(3) 0.0173(2) 0.5437(2) 0.0360(5) Uani 1 1 d . . .
H6 H 1.1808 0.0855 0.4846 0.043 Uiso 1 1 calc R . .
C7 C 1.3386(3) -0.0760(2) 0.5193(2) 0.0424(5) Uani 1 1 d . . .
H7 H 1.4045 -0.0711 0.4435 0.051 Uiso 1 1 calc R . .
C8 C 1.3766(3) -0.1758(2) 0.6034(2) 0.0449(6) Uani 1 1 d . . .
H8 H 1.4679 -0.2395 0.5856 0.054 Uiso 1 1 calc R . .
C9 C 1.2819(3) -0.1829(2) 0.7133(2) 0.0471(6) Uani 1 1 d . . .
H9 H 1.3076 -0.2517 0.7717 0.057 Uiso 1 1 calc R . .
C10 C 1.1491(3) -0.0899(2) 0.7389(2) 0.0378(5) Uani 1 1 d . . .
H10 H 1.0850 -0.0955 0.8153 0.045 Uiso 1 1 calc R . .
C11 C 0.8032(3) 0.4296(2) 0.7427(2) 0.0372(5) Uani 1 1 d . . .
C12 C 0.7388(4) 0.5577(2) 0.7214(3) 0.0582(7) Uani 1 1 d . . .
H12 H 0.6557 0.5852 0.6766 0.070 Uiso 1 1 calc R . .
C13 C 0.8001(6) 0.6458(3) 0.7682(3) 0.0820(12) Uani 1 1 d . . .
H13 H 0.7585 0.7339 0.7540 0.098 Uiso 1 1 calc R . .
C14 C 0.9183(5) 0.6055(4) 0.8334(4) 0.0859(13) Uani 1 1 d . . .
H14 H 0.9582 0.6658 0.8642 0.103 Uiso 1 1 calc R . .
C15 C 0.9793(4) 0.4804(3) 0.8547(3) 0.0727(10) Uani 1 1 d . . .
H15 H 1.0608 0.4533 0.9010 0.087 Uiso 1 1 calc R . .
C16 C 0.9231(3) 0.3919(3) 0.8090(2) 0.0492(6) Uani 1 1 d . . .
H16 H 0.9673 0.3044 0.8234 0.059 Uiso 1 1 calc R . .
C17 C 0.5607(3) 0.0513(2) 0.7968(2) 0.0401(5) Uani 1 1 d . . .
C18 C 0.6205(3) 0.1939(2) 0.9568(2) 0.0448(5) Uani 1 1 d . . .
C19 C 0.2833(3) 0.1695(2) 0.9425(2) 0.0460(6) Uani 1 1 d . . .
C20 C 0.4077(3) 0.4116(2) 0.8751(2) 0.0429(5) Uani 1 1 d . . .
C21 C 0.3569(3) 0.2731(2) 0.6972(2) 0.0392(5) Uani 1 1 d . . .
