#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100844.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_1100844
loop_
_publ_author_name
'Major, Quinn'
'Lough, Alan J.'
'Gusev, Dmitry G.'
_publ_section_title
;
 Substituents Effects in POP Pincer Complexes of Ruthenium
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2492
_journal_page_last               2501
_journal_paper_doi               10.1021/om050053v
_journal_volume                  24
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H36 Cl2 N2 O P2 Ru'
_chemical_formula_sum            'C16 H36 Cl2 N2 O P2 Ru'
_chemical_formula_weight         506.38
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7245(2)
_cell_length_b                   13.8487(4)
_cell_length_c                   15.4083(4)
_cell_measurement_reflns_used    25033
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2288.45(10)
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18260
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc2^λ3^/sin(2θ)]^-1/4^
_refine_ls_extinction_method     ?
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0365P)2^+0.7371P] where P=(Fo2+2Fc2)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                4532
_reflns_number_total             5220
_reflns_threshold_expression     I>2σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               1100844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.51984(2) 0.52530(2) -0.081730(19) 0.01904(9) Uani 1 1 d . A .
Cl1 Cl 0.46227(9) 0.38706(7) -0.16605(6) 0.0301(2) Uani 1 1 d . . .
Cl2 Cl 0.56889(8) 0.66998(7) -0.00059(7) 0.0271(2) Uani 1 1 d . . .
P1 P 0.67327(9) 0.56508(7) -0.18627(7) 0.0235(2) Uani 1 1 d . A .
P2 P 0.32994(9) 0.50818(7) -0.00558(7) 0.0247(2) Uani 1 1 d . . .
O1 O 0.4061(2) 0.6134(2) -0.16463(18) 0.0263(6) Uani 1 1 d . . .
N1 N 0.6194(3) 0.4471(2) -0.0086(2) 0.0223(7) Uani 1 1 d . . .
N2 N 0.6764(4) 0.4010(3) 0.0340(3) 0.0395(9) Uani 1 1 d . A .
C1 C 0.5739(4) 0.6302(3) -0.2643(3) 0.0350(10) Uani 1 1 d . . .
H1A H 0.6251 0.6765 -0.2978 0.042 Uiso 1 1 calc R A .
H1B H 0.5362 0.5838 -0.3055 0.042 Uiso 1 1 calc R . .
C2 C 0.4726(4) 0.6837(3) -0.2166(3) 0.0329(9) Uani 1 1 d . A .
H2A H 0.5093 0.7342 -0.1789 0.039 Uiso 1 1 calc R . .
H2B H 0.4152 0.7150 -0.2583 0.039 Uiso 1 1 calc R . .
C3 C 0.2954(4) 0.6544(3) -0.1234(3) 0.0377(11) Uani 1 1 d . A .
H3A H 0.2419 0.6862 -0.1673 0.045 Uiso 1 1 calc R . .
H3B H 0.3198 0.7030 -0.0795 0.045 Uiso 1 1 calc R . .
C4 C 0.2269(3) 0.5732(3) -0.0813(3) 0.0369(10) Uani 1 1 d . A .
H4A H 0.1962 0.5280 -0.1264 0.044 Uiso 1 1 calc R . .
H4B H 0.1538 0.5987 -0.0495 0.044 Uiso 1 1 calc R . .
C5 C 0.7592(4) 0.4738(3) -0.2507(3) 0.0330(9) Uani 1 1 d . . .
H5A H 0.8371 0.5054 -0.2723 0.040 Uiso 1 1 calc R A .
C6 C 0.6894(5) 0.4353(3) -0.3301(3) 0.0426(11) Uani 1 1 d . A .
H6A H 0.7414 0.3877 -0.3601 0.064 Uiso 1 1 calc R . .
H6B H 0.6707 0.4889 -0.3696 0.064 Uiso 1 1 calc R . .
H6C H 0.6114 0.4048 -0.3114 0.064 Uiso 1 1 calc R . .
C7 C 0.7991(4) 0.3895(3) -0.1927(3) 0.0392(11) Uani 1 1 d . A .
H7A H 0.8441 0.3416 -0.2276 0.059 Uiso 1 1 calc R . .
H7B H 0.7251 0.3595 -0.1670 0.059 Uiso 1 1 calc R . .
H7C H 0.8537 0.4134 -0.1465 0.059 Uiso 1 1 calc R . .
C8 C 0.7943(4) 0.6537(3) -0.1535(3) 0.0354(11) Uani 1 1 d . . .
H8A H 0.7486 0.7089 -0.1263 0.042 Uiso 1 1 calc R A .
C9 C 0.8767(4) 0.6112(4) -0.0824(4) 0.0512(13) Uani 1 1 d . A .
H9A H 0.9400 0.6587 -0.0656 0.077 Uiso 1 1 calc R . .
H9B H 0.9177 0.5528 -0.1041 0.077 Uiso 1 1 calc R . .
H9C H 0.8253 0.5949 -0.0319 0.077 Uiso 1 1 calc R . .
C10 C 0.8697(6) 0.6967(4) -0.2283(4) 0.0662(19) Uani 1 1 d . A .
H10A H 0.9311 0.7424 -0.2052 0.099 Uiso 1 1 calc R . .
H10B H 0.8134 0.7305 -0.2681 0.099 Uiso 1 1 calc R . .
H10C H 0.9128 0.6449 -0.2594 0.099 Uiso 1 1 calc R . .
C11 C 0.3128(4) 0.5736(3) 0.0976(3) 0.0324(10) Uani 1 1 d . A .
H11A H 0.3433 0.6407 0.0861 0.039 Uiso 1 1 calc R . .
C12 C 0.3993(5) 0.5327(4) 0.1668(3) 0.0561(14) Uani 1 1 d . . .
H12A H 0.3892 0.5694 0.2208 0.084 Uiso 1 1 calc R A .
H12B H 0.4859 0.5375 0.1470 0.084 Uiso 1 1 calc R . .
H12C H 0.3784 0.4648 0.1773 0.084 Uiso 1 1 calc R . .
C13 C 0.1800(5) 0.5848(4) 0.1310(4) 0.0601(16) Uani 1 1 d . . .
H13A H 0.1809 0.6206 0.1859 0.090 Uiso 1 1 calc R A .
H13B H 0.1434 0.5208 0.1405 0.090 Uiso 1 1 calc R . .
H13C H 0.1302 0.6201 0.0882 0.090 Uiso 1 1 calc R . .
C14 C 0.2605(4) 0.3869(4) 0.0054(4) 0.0535(15) Uani 1 1 d D A 1
H14 H 0.2118 0.4020 0.0590 0.064 Uiso 1 1 calc R A 1
C15 C 0.3447(6) 0.3159(4) 0.0473(4) 0.0611(16) Uani 1 1 d . A 1
H15A H 0.4097 0.3501 0.0797 0.092 Uiso 1 1 calc R A 1
H15B H 0.3834 0.2752 0.0028 0.092 Uiso 1 1 calc R A 1
H15C H 0.2965 0.2753 0.0873 0.092 Uiso 1 1 calc R A 1
C16 C 0.1527(12) 0.3588(10) -0.0467(10) 0.088(5) Uani 0.50 1 d PD A 1
H16A H 0.1277 0.2929 -0.0315 0.131 Uiso 0.50 1 calc PR A 1
H16B H 0.1746 0.3615 -0.1084 0.131 Uiso 0.50 1 calc PR A 1
H16C H 0.0835 0.4032 -0.0352 0.131 Uiso 0.50 1 calc PR A 1
C14A C 0.2605(4) 0.3869(4) 0.0054(4) 0.0535(15) Uani 0.00 1 d PD A 2
H14A H 0.2662 0.3645 -0.0562 0.064 Uiso 0.00 1 calc PR A 2
C15A C 0.3447(6) 0.3159(4) 0.0473(4) 0.0611(16) Uani 0.00 1 d P A 2
H15D H 0.4313 0.3309 0.0324 0.092 Uiso 0.00 1 calc PR A 2
H15E H 0.3241 0.2507 0.0269 0.092 Uiso 0.00 1 calc PR A 2
H15F H 0.3341 0.3190 0.1105 0.092 Uiso 0.00 1 calc PR A 2
C16A C 0.1260(8) 0.3790(10) 0.0188(11) 0.070(4) Uani 0.50 1 d PD A 2
H16D H 0.1030 0.3108 0.0245 0.105 Uiso 0.50 1 calc PR A 2
H16E H 0.0821 0.4071 -0.0310 0.105 Uiso 0.50 1 calc PR A 2
H16F H 0.1026 0.4137 0.0717 0.105 Uiso 0.50 1 calc PR A 2
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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
