#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015004.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_7015004
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 Cr O6 P'
_chemical_formula_sum            'C22 H21 Cr O6 P'
_chemical_formula_weight         464.36
_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                101.172(2)
_cell_angle_beta                 110.283(2)
_cell_angle_gamma                102.683(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5334(3)
_cell_length_b                   10.1367(4)
_cell_length_c                   13.1037(5)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     1107.27(8)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14121
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.76911
_exptl_absorpt_correction_T_min  0.50381
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          1.19
_exptl_crystal_size_mid          0.91
_exptl_crystal_size_min          0.84
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0341
_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)+(0.0443P)²+0.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4444
_reflns_number_total             5159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01509A.TXT
_cod_data_source_block           Greg742
_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        1107.27(7)
_cod_database_code               7015004
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 0.25506(18) 0.60779(17) 0.62134(13) 0.0237(3) Uani 1 1 d . . .
H1A H 0.2038 0.5242 0.6402 0.028 Uiso 1 1 calc R . .
C2 C 0.14738(18) 0.68229(16) 0.56396(13) 0.0239(3) Uani 1 1 d . . .
C3 C 0.0284(2) 0.6975(2) 0.59860(16) 0.0340(4) Uani 1 1 d . . .
H3A H 0.0175 0.6614 0.6581 0.041 Uiso 1 1 calc R . .
C4 C -0.0745(2) 0.7653(2) 0.54642(18) 0.0397(4) Uani 1 1 d . . .
H4A H -0.1559 0.7754 0.5703 0.048 Uiso 1 1 calc R . .
C5 C -0.0600(2) 0.81809(19) 0.46041(17) 0.0381(4) Uani 1 1 d . . .
H5A H -0.1304 0.8655 0.4256 0.046 Uiso 1 1 calc R . .
C6 C 0.0570(2) 0.80218(19) 0.42462(15) 0.0344(4) Uani 1 1 d . . .
H6A H 0.0665 0.8379 0.3646 0.041 Uiso 1 1 calc R . .
C7 C 0.16123(19) 0.73386(18) 0.47628(14) 0.0280(3) Uani 1 1 d . . .
H7A H 0.2416 0.7227 0.4514 0.034 Uiso 1 1 calc R . .
C8 C 0.53006(18) 0.57655(16) 0.79678(12) 0.0210(3) Uani 1 1 d . . .
C9 C 0.56762(19) 0.65145(16) 0.91941(13) 0.0230(3) Uani 1 1 d . . .
C10 C 0.7245(2) 0.68876(16) 0.97957(13) 0.0255(3) Uani 1 1 d . . .
C11 C 0.79969(18) 0.64300(17) 0.90323(14) 0.0254(3) Uani 1 1 d . . .
C12 C 0.68916(19) 0.57979(16) 0.79691(13) 0.0231(3) Uani 1 1 d . . .
C13 C 0.4165(2) 0.42550(17) 0.75291(15) 0.0298(4) Uani 1 1 d . . .
H13A H 0.3226 0.4262 0.7677 0.045 Uiso 1 1 calc R . .
H13B H 0.4684 0.3653 0.7921 0.045 Uiso 1 1 calc R . .
H13C H 0.3857 0.3884 0.6708 0.045 Uiso 1 1 calc R . .
C14 C 0.4429(2) 0.6721(2) 0.95913(16) 0.0338(4) Uani 1 1 d . . .
H14A H 0.3827 0.5812 0.9605 0.051 Uiso 1 1 calc R . .
H14B H 0.3721 0.7098 0.9071 0.051 Uiso 1 1 calc R . .
H14C H 0.4918 0.7390 1.0359 0.051 Uiso 1 1 calc R . .
C15 C 0.8169(2) 0.7629(2) 1.10385(15) 0.0377(4) Uani 1 1 d . . .
H15A H 0.8715 0.7021 1.1401 0.057 Uiso 1 1 calc R . .
H15B H 0.7455 0.7840 1.1388 0.057 Uiso 1 1 calc R . .
H15C H 0.8943 0.8514 1.1141 0.057 Uiso 1 1 calc R . .
C16 C 0.9737(2) 0.6675(2) 0.94461(17) 0.0403(4) Uani 1 1 d . . .
H16A H 1.0072 0.6222 1.0046 0.060 Uiso 1 1 calc R . .
H16B H 1.0293 0.7694 0.9751 0.060 Uiso 1 1 calc R . .
H16C H 0.9983 0.6269 0.8812 0.060 Uiso 1 1 calc R . .
C17 C 0.7080(2) 0.51608(19) 0.69127(15) 0.0313(4) Uani 1 1 d . . .
H17A H 0.6902 0.5759 0.6406 0.047 Uiso 1 1 calc R . .
H17B H 0.6314 0.4213 0.6523 0.047 Uiso 1 1 calc R . .
H17C H 0.8147 0.5094 0.7118 0.047 Uiso 1 1 calc R . .
C18 C 0.64181(19) 0.97602(17) 0.90825(15) 0.0272(3) Uani 1 1 d . . .
C19 C 0.7986(2) 0.89882(17) 0.78569(15) 0.0285(4) Uani 1 1 d . . .
C20 C 0.56870(19) 0.88709(17) 0.59365(15) 0.0269(3) Uani 1 1 d . . .
C21 C 0.4122(2) 0.98268(17) 0.72145(14) 0.0283(3) Uani 1 1 d . . .
C22 C 0.6994(2) 1.12018(18) 0.76756(14) 0.0297(4) Uani 1 1 d . . .
Cr Cr 0.60010(3) 0.93087(2) 0.74960(2) 0.02153(9) Uani 1 1 d . . .
O1 O 0.37409(13) 0.58912(12) 0.57754(9) 0.0240(2) Uani 1 1 d . . .
O2 O 0.67129(16) 1.01079(13) 1.00320(11) 0.0366(3) Uani 1 1 d . . .
O3 O 0.92259(15) 0.89054(14) 0.80758(13) 0.0421(3) Uani 1 1 d . . .
O4 O 0.55617(16) 0.86296(14) 0.50160(11) 0.0371(3) Uani 1 1 d . . .
O5 O 0.30872(16) 1.02604(14) 0.71068(12) 0.0410(3) Uani 1 1 d . . .
O6 O 0.75763(17) 1.23490(14) 0.77559(12) 0.0437(3) Uani 1 1 d . . .
P P 0.46119(4) 0.69416(4) 0.71135(3) 0.01947(10) 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'
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 1.4685(19) . ?
C1 C2 1.488(2) . ?
C1 P 1.8046(16) . ?
C1 H1A 1.0000 . ?
C2 C7 1.385(2) . ?
C2 C3 1.387(2) . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C12 1.509(2) . ?
C8 C9 1.515(2) . ?
C8 C13 1.532(2) . ?
C8 P 1.8592(15) . ?
C9 C10 1.349(2) . ?
C9 C14 1.492(2) . ?
C10 C11 1.481(2) . ?
C10 C15 1.494(2) . ?
C11 C12 1.342(2) . ?
C11 C16 1.500(2) . ?
C12 C17 1.497(2) . ?
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 1.138(2) . ?
C18 Cr 1.9152(18) . ?
C19 O3 1.142(2) . ?
C19 Cr 1.9021(18) . ?
C20 O4 1.141(2) . ?
C20 Cr 1.9048(18) . ?
C21 O5 1.142(2) . ?
C21 Cr 1.9106(18) . ?
C22 O6 1.140(2) . ?
C22 Cr 1.8726(17) . ?
Cr P 2.3326(5) . ?
O1 P 1.6662(11) . ?
