#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060150.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_4060150
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049272r
_journal_year                    2005
_chemical_formula_sum            'C26 H20 Mo O5 P2'
_chemical_formula_weight         570.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.500(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3259(5)
_cell_length_b                   18.5007(8)
_cell_length_c                   13.7720(6)
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.31
_cell_volume                     2547.2(2)
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56946
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0296
_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)+(0.0315P)²+0.8883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                7320
_reflns_number_total             9720
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               4060150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.308367(13) 0.132174(7) 0.813870(10) 0.02625(4) Uani 1 1 d . . .
P1 P 0.21538(4) 0.01639(2) 0.74616(3) 0.02801(8) Uani 1 1 d . . .
P2 P 0.50926(4) 0.07031(2) 0.78155(3) 0.02706(8) Uani 1 1 d . . .
O1 O 0.09760(12) 0.00669(6) 0.64359(9) 0.0373(3) Uani 1 1 d . . .
O2 O 0.47682(17) 0.27109(9) 0.88919(19) 0.0852(7) Uani 1 1 d . . .
O3 O 0.37255(19) 0.07419(10) 1.03653(11) 0.0658(5) Uani 1 1 d . . .
O4 O 0.06243(16) 0.20366(11) 0.87080(13) 0.0679(5) Uani 1 1 d . . .
O5 O 0.1799(2) 0.20022(11) 0.60079(12) 0.0740(5) Uani 1 1 d . . .
C1 C 0.2694(2) -0.08643(11) 0.89901(15) 0.0455(4) Uani 1 1 d . . .
H1 H 0.3607 -0.0773 0.9015 0.055 Uiso 1 1 calc R . .
C2 C 0.2374(3) -0.13561(12) 0.96513(17) 0.0571(6) Uani 1 1 d . . .
H2 H 0.3066 -0.1597 1.0127 0.069 Uiso 1 1 calc R . .
C3 C 0.1082(3) -0.14939(16) 0.9620(2) 0.0781(8) Uani 1 1 d . . .
H3 H 0.0863 -0.1821 1.0086 0.094 Uiso 1 1 calc R . .
C4 C 0.0077(3) -0.1159(2) 0.8910(3) 0.0966(11) Uani 1 1 d . . .
H4 H -0.0831 -0.1270 0.8879 0.116 Uiso 1 1 calc R . .
C5 C 0.0380(2) -0.06607(15) 0.8239(2) 0.0659(7) Uani 1 1 d . . .
H5 H -0.0314 -0.0433 0.7751 0.079 Uiso 1 1 calc R . .
C6 C 0.17107(17) -0.05037(9) 0.82957(13) 0.0350(3) Uani 1 1 d . . .
C7 C 0.1123(2) -0.06066(10) 0.59147(16) 0.0467(5) Uani 1 1 d . . .
H7A H 0.0934 -0.0515 0.5184 0.056 Uiso 1 1 calc R . .
H7B H 0.0468 -0.0966 0.6031 0.056 Uiso 1 1 calc R . .
C8 C 0.25498(19) -0.09105(9) 0.62933(14) 0.0400(4) Uani 1 1 d . . .
H8A H 0.2538 -0.1364 0.6672 0.048 Uiso 1 1 calc R . .
H8B H 0.2946 -0.1011 0.5723 0.048 Uiso 1 1 calc R . .
C9 C 0.33424(16) -0.03373(8) 0.69645(12) 0.0297(3) Uani 1 1 d . . .
C10 C 0.46179(16) -0.01417(8) 0.70967(11) 0.0282(3) Uani 1 1 d . . .
C11 C 0.56017(16) -0.05845(8) 0.67307(12) 0.0298(3) Uani 1 1 d . . .
C12 C 0.5887(2) -0.12781(9) 0.71161(14) 0.0402(4) Uani 1 1 d . . .
H12 H 0.5472 -0.1452 0.7614 0.048 Uiso 1 1 calc R . .
C13 C 0.6772(2) -0.17180(11) 0.67788(16) 0.0482(5) Uani 1 1 d . . .
H13 H 0.6967 -0.2189 0.7051 0.058 Uiso 1 1 calc R . .
C14 C 0.7367(2) -0.14745(11) 0.60505(16) 0.0471(5) Uani 1 1 d . . .
H14 H 0.7966 -0.1778 0.5816 0.056 Uiso 1 1 calc R . .
C15 C 0.7091(2) -0.07892(11) 0.56630(15) 0.0433(4) Uani 1 1 d . . .
H15 H 0.7501 -0.0622 0.5160 0.052 Uiso 1 1 calc R . .
C16 C 0.62191(17) -0.03414(9) 0.60012(13) 0.0349(3) Uani 1 1 d . . .
H16 H 0.6043 0.0132 0.5735 0.042 Uiso 1 1 calc R . .
C17 C 0.62192(16) 0.11551(8) 0.71832(12) 0.0303(3) Uani 1 1 d . . .
C18 C 0.5715(2) 0.16410(10) 0.64220(14) 0.0412(4) Uani 1 1 d . . .
H18 H 0.4793 0.1764 0.6259 0.049 Uiso 1 1 calc R . .
C19 C 0.6560(3) 0.19512(12) 0.58927(17) 0.0531(5) Uani 1 1 d . . .
H19 H 0.6210 0.2284 0.5368 0.064 Uiso 1 1 calc R . .
C20 C 0.7898(2) 0.17783(12) 0.61249(17) 0.0521(5) Uani 1 1 d . . .
H20 H 0.8468 0.1990 0.5759 0.063 Uiso 1 1 calc R . .
C21 C 0.8408(2) 0.12995(12) 0.68847(17) 0.0508(5) Uani 1 1 d . . .
H21 H 0.9331 0.1179 0.7042 0.061 Uiso 1 1 calc R . .
C22 C 0.75788(18) 0.09905(11) 0.74247(15) 0.0413(4) Uani 1 1 d . . .
H22 H 0.7940 0.0667 0.7959 0.050 Uiso 1 1 calc R . .
C23 C 0.41618(18) 0.22034(10) 0.86167(17) 0.0451(4) Uani 1 1 d . . .
C24 C 0.3532(2) 0.09329(10) 0.95562(14) 0.0403(4) Uani 1 1 d . . .
C25 C 0.15010(18) 0.17627(10) 0.84835(13) 0.0393(4) Uani 1 1 d . . .
C26 C 0.2338(2) 0.17513(10) 0.67512(14) 0.0413(4) Uani 1 1 d . . .
H1P H 0.598(2) 0.0485(11) 0.8583(14) 0.038(5) Uiso 1 1 d . . .
