#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:44:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179987 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/81/7028183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7028183
loop_
_publ_author_name
'Albertin, Gabriele'
'Antoniutti, Stefano'
'Garcia-Fontán, Soledad'
'Carballo, Rosa'
'Padoan, Fabio'
_publ_section_title
;
 Preparation, characterisation and reactivity of a series of classical and
 non-classical rhenium hydride complexes ‡
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2071
_journal_paper_doi               10.1039/a801230j
_journal_year                    1998
_chemical_formula_sum            'C29 H27 O5 P2 Re'
_chemical_formula_weight         703.65
_chemical_name_systematic
;
mer,trans-tricarbonyl-hydride-bis(diphenyl-methyl-phosphinite)rhenium(I) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   located
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.629(2)
_cell_length_b                   30.720(11)
_cell_length_c                   10.617(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2813.7(13)
_computing_cell_refinement       'CAD4 Enraf Nonius'
_computing_data_collection       'CAD4 Enraf Nonius'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7309
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .588
_refine_diff_density_min         -.527
_refine_diff_density_rms         .121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.001
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         -0.091
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0291P)²+1.2374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0754
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          4531
_reflns_number_total             6085
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            J801230sup1.cif
_cod_data_source_block           '[ReH(CO)3(PPh2OMe)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0291P)^2^+1.2374P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0291P)^2^+1.2374P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Re Re 0.17094(2) 0.114153(6) 0.09655(2) 0.03186(7) Uani 1 d
H1 H 0.0959(79) 0.1495(21) 0.2019(60) 0.093(23) Uiso 1 d
C1 C 0.3225(7) 0.1573(2) 0.0366(5) 0.0427(13) Uani 1 d
O1 O 0.4074(5) 0.18221(14) 0.0009(4) 0.0652(13) Uani 1 d
C2 C 0.2337(7) 0.0702(2) -0.0238(5) 0.0455(14) Uani 1 d
O2 O 0.2664(6) 0.0435(2) -0.0944(4) 0.0732(14) Uani 1 d
C3 C 0.0160(7) 0.0745(2) 0.1661(6) 0.052(2) Uani 1 d
O3 O -0.0729(6) 0.0519(2) 0.2076(5) 0.094(2) Uani 1 d
P1 P -0.0177(2) 0.14655(4) -0.04059(12) 0.0335(3) Uani 1 d
O10 O -0.1246(5) 0.18470(11) 0.0171(3) 0.0446(9) Uani 1 d
C10 C -0.2153(10) 0.1752(3) 0.1238(8) 0.063(2) Uani 1 d
C11 C -0.1638(6) 0.1121(2) -0.1183(5) 0.0410(12) Uani 1 d
C12 C -0.1533(8) 0.0672(2) -0.1212(6) 0.0468(15) Uani 1 d
C13 C -0.2648(10) 0.0425(2) -0.1798(7) 0.063(2) Uani 1 d
C14 C -0.3901(8) 0.0612(3) -0.2381(7) 0.062(2) Uani 1 d
C15 C -0.4032(9) 0.1058(3) -0.2372(7) 0.073(2) Uani 1 d
C16 C -0.2907(9) 0.1310(3) -0.1772(7) 0.060(2) Uani 1 d
C21 C 0.0590(6) 0.1772(2) -0.1718(5) 0.0367(12) Uani 1 d
C22 C 0.1593(8) 0.1569(2) -0.2529(6) 0.057(2) Uani 1 d
C23 C 0.2233(10) 0.1794(2) -0.3521(6) 0.069(2) Uani 1 d
C24 C 0.1848(9) 0.2215(2) -0.3742(7) 0.066(2) Uani 1 d
C25 C 0.0858(10) 0.2419(3) -0.2962(8) 0.077(2) Uani 1 d
C26 C 0.0220(8) 0.2204(2) -0.1939(7) 0.056(2) Uani 1 d
P2 P 0.3415(2) 0.09519(4) 0.26717(12) 0.0340(3) Uani 1 d
O20 O 0.4683(4) 0.05703(12) 0.2465(3) 0.0438(9) Uani 1 d
C20 C 0.5616(9) 0.0568(3) 0.1360(8) 0.060(2) Uani 1 d
C31 C 0.4615(7) 0.1386(2) 0.3375(5) 0.0400(13) Uani 1 d
C32 C 0.4199(9) 0.1818(2) 0.3288(6) 0.053(2) Uani 1 d
C33 C 0.5121(11) 0.2137(2) 0.3854(7) 0.067(2) Uani 1 d
C34 C 0.6432(10) 0.2030(3) 0.4501(7) 0.073(2) Uani 1 d
C35 C 0.6853(10) 0.1604(3) 0.4604(7) 0.075(2) Uani 1 d
C36 C 0.5969(9) 0.1282(2) 0.4049(7) 0.059(2) Uani 1 d
C41 C 0.2504(7) 0.0719(2) 0.4046(5) 0.0375(12) Uani 1 d
C42 C 0.1180(8) 0.0902(2) 0.4510(6) 0.055(2) Uani 1 d
C43 C 0.0449(10) 0.0727(3) 0.5529(7) 0.066(2) Uani 1 d
C44 C 0.2339(10) 0.0174(2) 0.5659(6) 0.058(2) Uani 1 d
C45 C 0.1043(9) 0.0359(2) 0.6104(6) 0.058(2) Uani 1 d
C46 C 0.3089(8) 0.0347(2) 0.4631(6) 0.0488(15) Uani 1 d
H12 H -0.0778(65) 0.0553(17) -0.0859(50) 0.040(18) Uiso 1 d
H13 H -0.2524(76) 0.0164(19) -0.1837(58) 0.060(22) Uiso 1 d
H14 H -0.4720(91) 0.0406(25) -0.2800(69) 0.104(27) Uiso 1 d
H15 H -0.4875(76) 0.1189(18) -0.2683(56) 0.053(18) Uiso 1 d
H16 H -0.3028(73) 0.1558(19) -0.1770(57) 0.051(21) Uiso 1 d
H22 H 0.1957(74) 0.1273(20) -0.2403(58) 0.066(20) Uiso 1 d
H23 H 0.2841(78) 0.1662(21) -0.4074(60) 0.071(22) Uiso 1 d
H24 H 0.2296(78) 0.2376(21) -0.4425(61) 0.077(22) Uiso 1 d
H25 H 0.0662(100) 0.2695(27) -0.3026(77) 0.116(32) Uiso 1 d
H26 H -0.0515(83) 0.2335(21) -0.1480(63) 0.077(23) Uiso 1 d
H32 H 0.3385(68) 0.1900(18) 0.2859(51) 0.042(18) Uiso 1 d
H33 H 0.4771(67) 0.2412(19) 0.3726(51) 0.047(17) Uiso 1 d
H34 H 0.6940(90) 0.2240(23) 0.4891(68) 0.091(26) Uiso 1 d
H35 H 0.7930(98) 0.1546(25) 0.5049(74) 0.111(29) Uiso 1 d
H36 H 0.6239(72) 0.0982(20) 0.4084(57) 0.061(19) Uiso 1 d
H42 H 0.0840(82) 0.1162(20) 0.4112(66) 0.078(22) Uiso 1 d
H43 H -0.0365(74) 0.0829(20) 0.5742(60) 0.056(21) Uiso 1 d
H44 H 0.2742(87) -0.0043(23) 0.5996(66) 0.082(25) Uiso 1 d
H45 H 0.0533(64) 0.0237(17) 0.6751(52) 0.047(16) Uiso 1 d
H46 H 0.4116(61) 0.0231(15) 0.4347(45) 0.037(14) Uiso 1 d
H10A H -0.2651(74) 0.2012(20) 0.1468(58) 0.061(19) Uiso 1 d
H10B H -0.1636(75) 0.1724(20) 0.1951(60) 0.058(22) Uiso 1 d
H10C H -0.3092(101) 0.1524(29) 0.1055(72) 0.121(32) Uiso 1 d
H20A H 0.6258(80) 0.0368(22) 0.1504(61) 0.065(22) Uiso 1 d
H20B H 0.5055(114) 0.0691(31) 0.0577(91) 0.147(39) Uiso 1 d
H20C H 0.6199(129) 0.0842(38) 0.1383(103) 0.167(48) Uiso 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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_publ_flag
H1 Re C2 173.3(23) y
H1 Re C3 82.9(23) y
C2 Re C3 91.0(3) y
H1 Re C1 92.8(23) y
C2 Re C1 93.3(2) y
C3 Re C1 175.6(3) y
H1 Re P1 82.5(22) y
C2 Re P1 94.9(2) y
C3 Re P1 91.6(2) y
C1 Re P1 88.3(2) y
H1 Re P2 83.9(22) y
C2 Re P2 98.8(2) y
C3 Re P2 88.6(2) y
C1 Re P2 90.4(2) y
P1 Re P2 166.27(5) y
H1 Re H1 0.0(63) ?
C2 Re H1 173.3(23) ?
C3 Re H1 82.9(23) ?
C1 Re H1 92.8(23) ?
P1 Re H1 82.5(22) ?
P2 Re H1 83.9(22) ?
O1 C1 Re 178.9(5) ?
O2 C2 Re 177.8(6) ?
O3 C3 Re 179.1(6) ?
O10 P1 C21 97.8(2) ?
O10 P1 C11 101.3(2) ?
C21 P1 C11 102.3(2) ?
O10 P1 Re 117.3(2) ?
C21 P1 Re 115.5(2) ?
C11 P1 Re 119.3(2) ?
C10 O10 P1 118.8(4) ?
O10 C10 H10A 107.2(38) ?
O10 C10 H10B 115.5(43) ?
H10A C10 H10B 94.9(53) ?
O10 C10 H10C 114.3(42) ?
H10A C10 H10C 104.4(57) ?
H10B C10 H10C 117.2(61) ?
C16 C11 C12 117.5(6) ?
C16 C11 P1 119.7(5) ?
C12 C11 P1 122.8(5) ?
C13 C12 C11 121.3(7) ?
C13 C12 H12 120.0(39) ?
C11 C12 H12 118.7(39) ?
C14 C13 C12 121.0(7) ?
C14 C13 H13 120.0(49) ?
C12 C13 H13 118.8(49) ?
C13 C14 C15 118.9(7) ?
C13 C14 H14 117.5(42) ?
C15 C14 H14 123.6(42) ?
C14 C15 C16 120.2(7) ?
C14 C15 H15 121.1(40) ?
C16 C15 H15 118.5(41) ?
C11 C16 C15 121.0(7) ?
C11 C16 H16 121.5(50) ?
C15 C16 H16 117.4(50) ?
C22 C21 C26 118.2(5) ?
C22 C21 P1 119.1(4) ?
C26 C21 P1 122.7(5) ?
C21 C22 C23 120.9(6) ?
C21 C22 H22 122.8(38) ?
C23 C22 H22 116.1(38) ?
C24 C23 C22 120.5(7) ?
C24 C23 H23 117.6(42) ?
C22 C23 H23 121.6(43) ?
C23 C24 C25 119.5(6) ?
C23 C24 H24 121.2(41) ?
C25 C24 H24 119.3(41) ?
C24 C25 C26 121.4(7) ?
C24 C25 H25 122.0(57) ?
C26 C25 H25 116.3(58) ?
C21 C26 C25 119.5(7) ?
C21 C26 H26 119.8(44) ?
C25 C26 H26 120.4(44) ?
O20 P2 C41 97.4(2) ?
O20 P2 C31 101.7(2) ?
C41 P2 C31 102.1(2) ?
O20 P2 Re 118.79(15) ?
C41 P2 Re 115.8(2) ?
C31 P2 Re 117.7(2) ?
C20 O20 P2 120.4(4) ?
O20 C20 H20A 103.5(47) ?
O20 C20 H20B 113.4(53) ?
H20A C20 H20B 135.7(68) ?
O20 C20 H20C 105.8(64) ?
H20A C20 H20C 106.7(75) ?
H20B C20 H20C 86.3(71) ?
C32 C31 C36 118.0(6) ?
C32 C31 P2 121.9(5) ?
C36 C31 P2 120.1(5) ?
C31 C32 C33 120.3(7) ?
C31 C32 H32 121.4(38) ?
C33 C32 H32 118.3(39) ?
C34 C33 C32 120.8(7) ?
C34 C33 H33 125.2(39) ?
C32 C33 H33 114.0(39) ?
C33 C34 C35 119.6(7) ?
C33 C34 H34 117.7(51) ?
C35 C34 H34 122.6(51) ?
C34 C35 C36 120.9(8) ?
C34 C35 H35 115.7(44) ?
C36 C35 H35 123.1(45) ?
C35 C36 C31 120.4(7) ?
C35 C36 H36 123.2(40) ?
C31 C36 H36 116.4(40) ?
C42 C41 C46 118.3(5) ?
C42 C41 P2 120.2(4) ?
C46 C41 P2 121.5(4) ?
C43 C42 C41 121.4(6) ?
C43 C42 H42 122.6(44) ?
C41 C42 H42 115.9(43) ?
C42 C43 C45 119.8(7) ?
C42 C43 H43 119.2(48) ?
C45 C43 H43 120.8(47) ?
C45 C44 C46 121.4(7) ?
C45 C44 H44 122.0(52) ?
C46 C44 H44 116.6(53) ?
C44 C45 C43 119.5(6) ?
C44 C45 H45 120.9(36) ?
C43 C45 H45 119.6(36) ?
C44 C46 C41 119.6(6) ?
C44 C46 H46 122.0(28) ?
C41 C46 H46 118.0(28) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re H1 1.70(6) y
Re C2 1.943(6) y
Re C3 1.966(6) y
Re C1 1.977(6) y
Re P1 2.3775(14) y
Re P2 2.3804(14) y
C1 O1 1.131(6) y
C2 O2 1.152(6) y
C3 O3 1.131(7) y
P1 O10 1.620(4) y
P1 C21 1.818(5) y
P1 C11 1.828(6) y
O10 C10 1.422(8) y
C10 H10A 0.94(6) ?
C10 H10B 0.87(6) ?
C10 H10C 1.08(9) ?
C11 C16 1.376(9) ?
C11 C12 1.383(8) ?
C12 C13 1.365(9) ?
C12 H12 0.83(5) ?
C13 C14 1.362(10) ?
C13 H13 0.81(6) ?
C14 C15 1.374(10) ?
C14 H14 1.04(8) ?
C15 C16 1.386(10) ?
C15 H15 0.89(6) ?
C16 H16 0.77(6) ?
C21 C22 1.384(8) ?
C21 C26 1.385(7) ?
C22 C23 1.386(8) ?
C22 H22 0.97(6) ?
C23 C24 1.354(10) ?
C23 H23 0.89(6) ?
C24 C25 1.356(10) ?
C24 H24 0.97(6) ?
C25 C26 1.395(9) ?
C25 H25 0.87(8) ?
C26 H26 0.90(7) ?
P2 O20 1.622(4) y
P2 C41 1.820(5) y
P2 C31 1.837(6) y
O20 C20 1.438(8) y
C20 H20A 0.84(7) ?
C20 H20B 1.02(10) ?
C20 H20C 0.98(12) ?
C31 C32 1.379(8) ?
C31 C36 1.393(9) ?
C32 C33 1.391(9) ?
C32 H32 0.87(5) ?
C33 C34 1.351(11) ?
C33 H33 0.91(5) ?
C34 C35 1.361(11) ?
C34 H34 0.88(7) ?
C35 C36 1.375(9) ?
C35 H35 1.05(8) ?
C36 H36 0.95(6) ?
C41 C42 1.375(8) ?
C41 C46 1.390(7) ?
C42 C43 1.374(9) ?
C42 H42 0.95(6) ?
C43 C45 1.380(10) ?
C43 H43 0.81(6) ?
C44 C45 1.348(10) ?
C44 C46 1.386(9) ?
C44 H44 0.83(7) ?
C45 H45 0.91(6) ?
C46 H46 1.01(5) ?
