#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015006.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_7015006
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         'C16 H27 Cr O6 P Si2'
_chemical_formula_sum            'C16 H27 Cr O6 P Si2'
_chemical_formula_weight         454.53
_chemical_name_systematic
;
?
;
_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                 91.258(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2872(3)
_cell_length_b                   18.4261(8)
_cell_length_c                   13.4718(4)
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     2304.83(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19956
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.87597
_exptl_absorpt_correction_T_min  0.67589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0330
_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)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                4030
_reflns_number_total             5532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01509A.TXT
_cod_data_source_block           Greg846
_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.

'_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015006
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
C1 C 0.68803(18) 0.19881(10) 0.61934(12) 0.0219(4) Uani 1 1 d . . .
H1A H 0.7472 0.2427 0.6047 0.026 Uiso 1 1 calc R . .
C2 C 0.75331(19) 0.12839(10) 0.58688(13) 0.0263(4) Uani 1 1 d . . .
H2A H 0.6966 0.0876 0.6154 0.032 Uiso 1 1 calc R . .
C3 C 0.9082(2) 0.12286(11) 0.62584(14) 0.0315(5) Uani 1 1 d . . .
H3A H 0.9090 0.1209 0.6985 0.047 Uiso 1 1 calc R . .
H3B H 0.9626 0.1654 0.6042 0.047 Uiso 1 1 calc R . .
H3C H 0.9525 0.0787 0.5998 0.047 Uiso 1 1 calc R . .
C4 C 0.7445(2) 0.12317(12) 0.47348(14) 0.0402(5) Uani 1 1 d . . .
H4C H 0.7832 0.0763 0.4523 0.060 Uiso 1 1 calc R . .
H4B H 0.8008 0.1625 0.4445 0.060 Uiso 1 1 calc R . .
H4A H 0.6438 0.1273 0.4510 0.060 Uiso 1 1 calc R . .
C5 C 0.56774(17) 0.30424(9) 0.75692(12) 0.0182(4) Uani 1 1 d . . .
H5A H 0.5026 0.3044 0.8150 0.022 Uiso 1 1 calc R . .
C6 C 0.84629(19) 0.25539(11) 0.86883(14) 0.0305(4) Uani 1 1 d . . .
H6A H 0.8739 0.2222 0.8157 0.046 Uiso 1 1 calc R . .
H6B H 0.7837 0.2300 0.9150 0.046 Uiso 1 1 calc R . .
H6C H 0.9329 0.2724 0.9045 0.046 Uiso 1 1 calc R . .
C7 C 0.7114(2) 0.39976(12) 0.91649(15) 0.0391(5) Uani 1 1 d . . .
H7A H 0.6527 0.3760 0.9665 0.059 Uiso 1 1 calc R . .
H7B H 0.6595 0.4419 0.8895 0.059 Uiso 1 1 calc R . .
H7C H 0.8027 0.4156 0.9472 0.059 Uiso 1 1 calc R . .
C8 C 0.8668(2) 0.37837(11) 0.72201(14) 0.0320(5) Uani 1 1 d . . .
H8A H 0.8198 0.4222 0.6957 0.048 Uiso 1 1 calc R . .
H8B H 0.8844 0.3445 0.6675 0.048 Uiso 1 1 calc R . .
H8C H 0.9587 0.3915 0.7544 0.048 Uiso 1 1 calc R . .
C9 C 0.28589(19) 0.33052(11) 0.64223(15) 0.0331(5) Uani 1 1 d . . .
H9A H 0.2370 0.3259 0.7056 0.050 Uiso 1 1 calc R . .
H9B H 0.2921 0.2827 0.6107 0.050 Uiso 1 1 calc R . .
H9C H 0.2313 0.3636 0.5986 0.050 Uiso 1 1 calc R . .
C10 C 0.4534(2) 0.45777(10) 0.72528(14) 0.0315(4) Uani 1 1 d . . .
H10A H 0.5495 0.4771 0.7411 0.047 Uiso 1 1 calc R . .
H10B H 0.3993 0.4526 0.7865 0.047 Uiso 1 1 calc R . .
H10C H 0.4023 0.4911 0.6801 0.047 Uiso 1 1 calc R . .
C11 C 0.5653(2) 0.37853(11) 0.54494(13) 0.0321(5) Uani 1 1 d . . .
H11C H 0.5103 0.4117 0.5018 0.048 Uiso 1 1 calc R . .
H11B H 0.5736 0.3313 0.5122 0.048 Uiso 1 1 calc R . .
H11A H 0.6617 0.3985 0.5579 0.048 Uiso 1 1 calc R . .
C12 C 0.39398(19) 0.04620(11) 0.89694(13) 0.0271(4) Uani 1 1 d . . .
C13 C 0.48671(18) 0.18001(10) 0.93039(13) 0.0224(4) Uani 1 1 d . . .
C14 C 0.2827(2) 0.15921(11) 0.79466(14) 0.0310(5) Uani 1 1 d . . .
C15 C 0.4429(2) 0.06011(11) 0.70323(14) 0.0282(4) Uani 1 1 d . . .
C16 C 0.6583(2) 0.08349(10) 0.84353(12) 0.0225(4) Uani 1 1 d . . .
Cr Cr 0.46984(3) 0.119935(16) 0.817712(19) 0.01946(8) Uani 1 1 d . . .
O1 O 0.53127(12) 0.20726(7) 0.59690(8) 0.0226(3) Uani 1 1 d . . .
O2 O 0.34864(14) 0.00075(8) 0.94555(10) 0.0377(4) Uani 1 1 d . . .
O3 O 0.49261(14) 0.21660(8) 0.99880(9) 0.0344(3) Uani 1 1 d . . .
O4 O 0.17008(15) 0.18239(9) 0.78364(12) 0.0521(4) Uani 1 1 d . . .
O5 O 0.42383(17) 0.02382(8) 0.63562(10) 0.0444(4) Uani 1 1 d . . .
O6 O 0.77161(13) 0.06219(7) 0.86057(9) 0.0316(3) Uani 1 1 d . . .
P P 0.56607(4) 0.21001(2) 0.71869(3) 0.01732(11) Uani 1 1 d . . .
Si1 Si 0.74815(5) 0.33445(3) 0.81410(3) 0.02096(12) Uani 1 1 d . . .
Si2 Si 0.47084(5) 0.36728(3) 0.66458(4) 0.02224(12) 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'
Cr Cr 0.3209 0.6236 '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'
Si Si 0.0817 0.0704 '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 115.51(14) . . ?
O1 C1 P 60.40(7) . . ?
C2 C1 P 125.84(13) . . ?
O1 C1 H1A 114.5 . . ?
C2 C1 H1A 114.5 . . ?
P C1 H1A 114.5 . . ?
C1 C2 C3 109.98(15) . . ?
C1 C2 C4 109.38(16) . . ?
C3 C2 C4 111.65(15) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C4 C2 H2A 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C2 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
P C5 Si1 113.31(9) . . ?
P C5 Si2 113.35(9) . . ?
Si1 C5 Si2 118.75(9) . . ?
P C5 H5A 102.9 . . ?
Si1 C5 H5A 102.9 . . ?
Si2 C5 H5A 102.9 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
O2 C12 Cr 179.41(18) . . ?
O3 C13 Cr 177.97(15) . . ?
O4 C14 Cr 178.06(17) . . ?
O5 C15 Cr 178.42(17) . . ?
O6 C16 Cr 178.83(16) . . ?
C12 Cr C13 89.58(8) . . ?
C12 Cr C16 89.77(8) . . ?
C13 Cr C16 90.01(7) . . ?
C12 Cr C14 90.87(8) . . ?
C13 Cr C14 88.14(8) . . ?
C16 Cr C14 178.04(8) . . ?
C12 Cr C15 89.84(8) . . ?
C13 Cr C15 177.19(8) . . ?
C16 Cr C15 92.73(8) . . ?
C14 Cr C15 89.13(8) . . ?
C12 Cr P 179.17(6) . . ?
C13 Cr P 90.95(5) . . ?
C16 Cr P 89.61(5) . . ?
C14 Cr P 89.77(6) . . ?
C15 Cr P 89.65(5) . . ?
C1 O1 P 68.62(8) . . ?
O1 P C1 50.98(7) . . ?
O1 P C5 108.03(7) . . ?
C1 P C5 108.82(8) . . ?
O1 P Cr 118.39(5) . . ?
C1 P Cr 127.39(6) . . ?
C5 P Cr 121.55(5) . . ?
C6 Si1 C8 108.18(9) . . ?
C6 Si1 C7 107.90(9) . . ?
C8 Si1 C7 109.42(10) . . ?
C6 Si1 C5 110.41(8) . . ?
C8 Si1 C5 112.61(8) . . ?
C7 Si1 C5 108.21(8) . . ?
C11 Si2 C9 110.50(9) . . ?
C11 Si2 C10 109.08(9) . . ?
C9 Si2 C10 107.87(9) . . ?
C11 Si2 C5 113.98(8) . . ?
C9 Si2 C5 107.64(8) . . ?
C10 Si2 C5 107.57(8) . . ?
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 1.489(2) . ?
C1 C2 1.501(2) . ?
C1 P 1.7842(16) . ?
C1 H1A 1.0000 . ?
C2 C3 1.524(3) . ?
C2 C4 1.531(2) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C5 P 1.8110(17) . ?
C5 Si1 1.9115(17) . ?
C5 Si2 1.9125(18) . ?
C5 H5A 1.0000 . ?
C6 Si1 1.862(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.8676(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.8623(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.8648(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.8657(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.8635(18) . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C12 O2 1.149(2) . ?
C12 Cr 1.8747(19) . ?
C13 O3 1.142(2) . ?
C13 Cr 1.8825(19) . ?
C14 O4 1.137(2) . ?
C14 Cr 1.902(2) . ?
C15 O5 1.141(2) . ?
C15 Cr 1.908(2) . ?
C16 O6 1.142(2) . ?
C16 Cr 1.8997(19) . ?
Cr P 2.3207(5) . ?
O1 P 1.6661(12) . ?
