#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011042.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_7011042
loop_
_publ_author_name
'Wai-Kwok Wong'
'Xiao-Ping Chen'
'Jian-Ping Guo'
'Yong-Gui Chi'
'Wei-Xiong Pan'
'Wai-Yeung Wong'
_publ_section_title
;
 Synthesis, structure and catalytic activity of ruthenium
 diaminodiphosphine complexes
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1139
_journal_page_last               1146
_journal_paper_doi               10.1039/b106997g
_journal_year                    2002
_chemical_formula_sum            'C40.5 H37 Cl2 N2 O P2 Ru'
_chemical_formula_weight         801.63
_chemical_name_systematic
; 
? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1236(17)
_cell_length_b                   18.3426(15)
_cell_length_c                   10.1285(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3730.8(5)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21471
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.683
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0363
_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)+(0.0639P)²+0.2487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                6271
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106997g.txt
_cod_data_source_block           p21c_2
_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      P21/c
_cod_original_formula_sum        'C40.50 H37 Cl2 N2 O P2 Ru'
_cod_database_code               7011042
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_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
Ru1 Ru 0.744095(11) 0.932980(11) 0.32143(2) 0.03385(8) Uani 1 1 d . . .
Cl1 Cl 0.78292(4) 0.84362(4) 0.17030(8) 0.0524(2) Uani 1 1 d . . .
Cl2 Cl 0.69965(4) 1.00485(4) 0.49503(7) 0.04975(19) Uani 1 1 d . . .
P1 P 0.82454(4) 1.01175(4) 0.24342(7) 0.03707(17) Uani 1 1 d . . .
P2 P 0.64910(3) 0.96416(4) 0.18938(7) 0.03513(16) Uani 1 1 d . . .
N1 N 0.81163(12) 0.89530(14) 0.4657(2) 0.0454(6) Uani 1 1 d . . .
N2 N 0.69428(12) 0.84739(13) 0.3992(3) 0.0445(6) Uani 1 1 d . . .
C1 C 0.81866(15) 1.02947(19) 0.0652(3) 0.0478(8) Uani 1 1 d . . .
C2 C 0.83627(18) 0.9769(2) -0.0261(4) 0.0660(11) Uani 1 1 d . . .
H2A H 0.8562 0.9337 0.0038 0.079 Uiso 1 1 calc R . .
C3 C 0.8243(2) 0.9886(3) -0.1604(4) 0.0924(17) Uani 1 1 d . . .
H3A H 0.8365 0.9533 -0.2203 0.111 Uiso 1 1 calc R . .
C4 C 0.7949(3) 1.0511(4) -0.2052(4) 0.113(2) Uani 1 1 d . . .
H4A H 0.7865 1.0579 -0.2958 0.135 Uiso 1 1 calc R . .
C5 C 0.7771(2) 1.1054(3) -0.1176(4) 0.0889(15) Uani 1 1 d . . .
H5A H 0.7577 1.1486 -0.1489 0.107 Uiso 1 1 calc R . .
C6 C 0.78894(17) 1.0934(2) 0.0174(3) 0.0641(10) Uani 1 1 d . . .
H6A H 0.7767 1.1288 0.0769 0.077 Uiso 1 1 calc R . .
C7 C 0.84493(16) 1.10379(17) 0.3097(3) 0.0468(7) Uani 1 1 d . . .
C8 C 0.8958(2) 1.1435(2) 0.2575(4) 0.0691(10) Uani 1 1 d . . .
H8A H 0.9181 1.1244 0.1876 0.083 Uiso 1 1 calc R . .
C9 C 0.9140(2) 1.2118(2) 0.3090(5) 0.0873(14) Uani 1 1 d . . .
H9A H 0.9483 1.2380 0.2740 0.105 Uiso 1 1 calc R . .
C10 C 0.8809(3) 1.2401(2) 0.4115(5) 0.0964(16) Uani 1 1 d . . .
H10A H 0.8916 1.2863 0.4442 0.116 Uiso 1 1 calc R . .
C11 C 0.8325(3) 1.2002(2) 0.4648(5) 0.0891(14) Uani 1 1 d . . .
H11A H 0.8116 1.2186 0.5370 0.107 Uiso 1 1 calc R . .
C12 C 0.8135(2) 1.13222(19) 0.4131(4) 0.0652(10) Uani 1 1 d . . .
H12A H 0.7794 1.1063 0.4494 0.078 Uiso 1 1 calc R . .
C13 C 0.90703(14) 0.96898(17) 0.2758(3) 0.0467(7) Uani 1 1 d . . .
C14 C 0.95661(17) 0.9719(2) 0.1878(4) 0.0672(10) Uani 1 1 d . . .
H14A H 0.9481 0.9961 0.1078 0.081 Uiso 1 1 calc R . .
C15 C 1.0180(2) 0.9405(3) 0.2141(5) 0.0850(14) Uani 1 1 d . . .
H15A H 1.0499 0.9429 0.1519 0.102 Uiso 1 1 calc R . .
C16 C 1.03191(19) 0.9061(3) 0.3303(5) 0.0800(12) Uani 1 1 d . . .
H16A H 1.0736 0.8852 0.3487 0.096 Uiso 1 1 calc R . .
C17 C 0.98439(18) 0.9021(2) 0.4213(4) 0.0680(10) Uani 1 1 d . . .
H17A H 0.9942 0.8780 0.5010 0.082 Uiso 1 1 calc R . .
C18 C 0.92261(16) 0.93286(17) 0.3968(3) 0.0497(8) Uani 1 1 d . . .
C19 C 0.87391(17) 0.9316(2) 0.5053(3) 0.0593(9) Uani 1 1 d . . .
H19A H 0.8945 0.9069 0.5822 0.071 Uiso 1 1 calc R . .
H19B H 0.8645 0.9813 0.5309 0.071 Uiso 1 1 calc R . .
C20 C 0.79108(18) 0.8411(2) 0.5339(4) 0.0620(9) Uani 1 1 d . . .
H20A H 0.8162 0.8221 0.6062 0.074 Uiso 1 1 calc R . .
C21 C 0.72714(18) 0.8119(2) 0.4911(4) 0.0654(10) Uani 1 1 d . . .
H21A H 0.7105 0.7697 0.5279 0.079 Uiso 1 1 calc R . .
C22 C 0.63092(16) 0.81940(17) 0.3448(4) 0.0572(9) Uani 1 1 d . . .
H22A H 0.6194 0.7764 0.3943 0.069 Uiso 1 1 calc R . .
H22B H 0.6354 0.8047 0.2539 0.069 Uiso 1 1 calc R . .
C23 C 0.57480(15) 0.87445(16) 0.3486(3) 0.0454(7) Uani 1 1 d . . .
C24 C 0.51785(17) 0.85638(19) 0.4136(4) 0.0570(8) Uani 1 1 d . . .
H24A H 0.5163 0.8119 0.4575 0.068 Uiso 1 1 calc R . .
C25 C 0.46395(17) 0.9028(2) 0.4144(4) 0.0600(9) Uani 1 1 d . . .
H25A H 0.4267 0.8898 0.4586 0.072 Uiso 1 1 calc R . .
C26 C 0.46570(16) 0.9680(2) 0.3498(4) 0.0570(9) Uani 1 1 d . . .
H26A H 0.4295 0.9996 0.3497 0.068 Uiso 1 1 calc R . .
C27 C 0.52163(15) 0.98699(17) 0.2842(3) 0.0475(7) Uani 1 1 d . . .
H27A H 0.5225 1.0317 0.2410 0.057 Uiso 1 1 calc R . .
C28 C 0.57625(14) 0.94114(15) 0.2815(3) 0.0395(6) Uani 1 1 d . . .
C29 C 0.62910(14) 0.91624(16) 0.0330(3) 0.0405(6) Uani 1 1 d . . .
C30 C 0.56747(15) 0.88374(16) 0.0004(3) 0.0444(7) Uani 1 1 d . . .
H30A H 0.5360 0.8808 0.0636 0.053 Uiso 1 1 calc R . .
C31 C 0.55278(17) 0.85598(18) -0.1245(3) 0.0559(8) Uani 1 1 d . . .
H31A H 0.5116 0.8344 -0.1450 0.067 Uiso 1 1 calc R . .
C32 C 0.59897(19) 0.8601(2) -0.2193(3) 0.0626(10) Uani 1 1 d . . .
H32A H 0.5886 0.8421 -0.3040 0.075 Uiso 1 1 calc R . .
C33 C 0.66045(19) 0.8908(2) -0.1884(3) 0.0641(10) Uani 1 1 d . . .
H33A H 0.6918 0.8932 -0.2517 0.077 Uiso 1 1 calc R . .
C34 C 0.67523(17) 0.91803(19) -0.0628(3) 0.0560(8) Uani 1 1 d . . .
H34A H 0.7171 0.9380 -0.0421 0.067 Uiso 1 1 calc R . .
C35 C 0.63550(14) 1.06002(15) 0.1384(3) 0.0419(7) Uani 1 1 d . . .
C36 C 0.61246(16) 1.07930(18) 0.0109(3) 0.0524(8) Uani 1 1 d . . .
H36A H 0.5997 1.0432 -0.0501 0.063 Uiso 1 1 calc R . .
C37 C 0.60835(18) 1.1529(2) -0.0263(4) 0.0676(10) Uani 1 1 d . . .
H37A H 0.5931 1.1657 -0.1118 0.081 Uiso 1 1 calc R . .
C38 C 0.6267(2) 1.2054(2) 0.0630(5) 0.0730(11) Uani 1 1 d . . .
H38A H 0.6246 1.2541 0.0380 0.088 Uiso 1 1 calc R . .
C39 C 0.6483(2) 1.1872(2) 0.1899(4) 0.0720(11) Uani 1 1 d . . .
H39A H 0.6600 1.2238 0.2506 0.086 Uiso 1 1 calc R . .
C40 C 0.65277(17) 1.11487(18) 0.2283(3) 0.0560(8) Uani 1 1 d . . .
H40A H 0.6674 1.1030 0.3146 0.067 Uiso 1 1 calc R . .
OW1 O 1.0719(7) 1.2865(7) 0.4016(14) 0.213(5) Uiso 0.50 1 d P . .
C41 C 0.8456(7) 0.7976(8) 0.8535(15) 0.150(5) Uiso 0.50 1 d PD . .
O1 O 0.9063(6) 0.7684(7) 0.7718(12) 0.197(5) Uiso 0.50 1 d PD . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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
N2 Ru1 N1 77.63(10) . . ?
N2 Ru1 P2 90.29(7) . . ?
N1 Ru1 P2 166.50(7) . . ?
N2 Ru1 P1 165.46(7) . . ?
N1 Ru1 P1 90.44(8) . . ?
P2 Ru1 P1 102.34(3) . . ?
N2 Ru1 Cl1 84.82(7) . . ?
N1 Ru1 Cl1 89.79(7) . . ?
P2 Ru1 Cl1 95.17(3) . . ?
P1 Ru1 Cl1 86.88(3) . . ?
N2 Ru1 Cl2 85.69(7) . . ?
N1 Ru1 Cl2 85.68(7) . . ?
P2 Ru1 Cl2 87.43(3) . . ?
P1 Ru1 Cl2 101.85(3) . . ?
Cl1 Ru1 Cl2 170.17(3) . . ?
C1 P1 C13 104.52(15) . . ?
C1 P1 C7 101.20(14) . . ?
C13 P1 C7 98.47(14) . . ?
C1 P1 Ru1 116.10(10) . . ?
C13 P1 Ru1 108.10(10) . . ?
C7 P1 Ru1 125.50(11) . . ?
C29 P2 C28 101.00(13) . . ?
C29 P2 C35 101.21(14) . . ?
C28 P2 C35 104.60(13) . . ?
C29 P2 Ru1 120.25(10) . . ?
C28 P2 Ru1 107.69(10) . . ?
C35 P2 Ru1 119.65(10) . . ?
C20 N1 C19 120.3(3) . . ?
C20 N1 Ru1 114.8(2) . . ?
C19 N1 Ru1 124.2(2) . . ?
C21 N2 C22 119.6(3) . . ?
C21 N2 Ru1 115.2(2) . . ?
C22 N2 Ru1 124.5(2) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 P1 119.5(3) . . ?
C2 C1 P1 121.8(3) . . ?
C3 C2 C1 120.6(5) . . ?
C4 C3 C2 120.3(5) . . ?
C3 C4 C5 121.0(4) . . ?
C6 C5 C4 118.4(5) . . ?
C1 C6 C5 121.3(4) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 P1 121.6(3) . . ?
C8 C7 P1 119.4(3) . . ?
C7 C8 C9 120.6(4) . . ?
C10 C9 C8 119.6(4) . . ?
C11 C10 C9 119.6(4) . . ?
C10 C11 C12 121.2(4) . . ?
C7 C12 C11 120.0(4) . . ?
C14 C13 C18 116.7(3) . . ?
C14 C13 P1 123.2(3) . . ?
C18 C13 P1 120.1(2) . . ?
C15 C14 C13 122.5(4) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 C17 119.8(4) . . ?
C16 C17 C18 121.2(4) . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 C19 118.8(3) . . ?
C13 C18 C19 121.2(3) . . ?
N1 C19 C18 113.1(3) . . ?
N1 C20 C21 115.9(3) . . ?
N2 C21 C20 116.1(3) . . ?
N2 C22 C23 113.1(3) . . ?
C24 C23 C28 118.6(3) . . ?
C24 C23 C22 119.2(3) . . ?
C28 C23 C22 122.0(3) . . ?
C25 C24 C23 121.7(3) . . ?
C26 C25 C24 119.6(3) . . ?
C25 C26 C27 119.8(3) . . ?
C28 C27 C26 121.7(3) . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 P2 122.1(2) . . ?
C23 C28 P2 119.3(2) . . ?
C34 C29 C30 118.0(3) . . ?
C34 C29 P2 118.3(2) . . ?
C30 C29 P2 123.4(2) . . ?
C31 C30 C29 120.6(3) . . ?
C30 C31 C32 120.3(3) . . ?
C33 C32 C31 120.0(3) . . ?
C32 C33 C34 119.6(3) . . ?
C33 C34 C29 121.5(3) . . ?
C40 C35 C36 118.7(3) . . ?
C40 C35 P2 118.7(2) . . ?
C36 C35 P2 122.4(2) . . ?
C35 C36 C37 120.3(3) . . ?
C38 C37 C36 119.7(4) . . ?
C37 C38 C39 120.6(3) . . ?
C38 C39 C40 120.5(4) . . ?
C39 C40 C35 120.1(3) . . ?
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
Ru1 N2 2.048(2) . ?
Ru1 N1 2.050(2) . ?
Ru1 P2 2.3321(8) . ?
Ru1 P1 2.3449(8) . ?
Ru1 Cl1 2.4073(8) . ?
Ru1 Cl2 2.4152(8) . ?
P1 C1 1.830(3) . ?
P1 C13 1.846(3) . ?
P1 C7 1.853(3) . ?
P2 C29 1.834(3) . ?
P2 C28 1.837(3) . ?
P2 C35 1.848(3) . ?
N1 C20 1.294(4) . ?
N1 C19 1.452(4) . ?
N2 C21 1.284(4) . ?
N2 C22 1.450(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.383(6) . ?
C3 C4 1.355(8) . ?
C4 C5 1.397(8) . ?
C5 C6 1.391(5) . ?
C7 C12 1.362(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.397(5) . ?
C9 C10 1.370(7) . ?
C10 C11 1.357(7) . ?
C11 C12 1.397(5) . ?
C13 C14 1.381(5) . ?
C13 C18 1.410(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.348(6) . ?
C16 C17 1.372(6) . ?
C17 C18 1.373(5) . ?
C18 C19 1.519(5) . ?
C20 C21 1.434(5) . ?
C22 C23 1.517(4) . ?
C23 C24 1.398(4) . ?
C23 C28 1.401(4) . ?
C24 C25 1.380(5) . ?
C25 C26 1.364(5) . ?
C26 C27 1.388(4) . ?
C27 C28 1.386(4) . ?
C29 C34 1.386(4) . ?
C29 C30 1.396(4) . ?
C30 C31 1.378(4) . ?
C31 C32 1.381(5) . ?
C32 C33 1.377(5) . ?
C33 C34 1.381(5) . ?
C35 C40 1.386(4) . ?
C35 C36 1.389(4) . ?
C36 C37 1.403(4) . ?
C37 C38 1.355(6) . ?
C38 C39 1.370(6) . ?
C39 C40 1.385(5) . ?
C41 O1 1.612(13) . ?
