#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:20:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178560 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/68/4066869.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_4066869
loop_
_publ_author_name
'Wong, Chun-Yuen'
'Lai, Lo-Ming'
'Chan, Siu-Chung'
'Tai, Lai-Hung'
_publ_section_title
;
 Photophysical and Theoretical Studies of Ruthenium(II)−Acetylide
 and −Cyanide Complexes with Aromatic Diimine and
 Trithiacyclononane
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6259
_journal_paper_doi               10.1021/om1006837
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C24 H25 F6 N2 P Ru S3'
_chemical_formula_weight         683.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6871(9)
_cell_length_b                   12.3212(10)
_cell_length_c                   19.860(3)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.2094
_cell_measurement_theta_min      3.4904
_cell_volume                     2615.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10260
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.95463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0182
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                4189
_reflns_number_total             4567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1006837_si_002.cif
_cod_data_source_block           Complex_1c
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2615.1(4)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4066869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.48556(19) 0.8242(2) 0.90906(10) 0.0177(5) Uani 1 1 d .
C2 C 0.5112(2) 0.9186(2) 0.91708(11) 0.0170(6) Uani 1 1 d .
C3 C 0.5294(2) 1.0338(2) 0.92593(12) 0.0189(6) Uani 1 1 d .
C4 C 0.6295(2) 1.0770(2) 0.96130(13) 0.0288(7) Uani 1 1 d .
H4 H 0.6895 1.0310 0.9796 0.035 Uiso 1 1 calc R
C5 C 0.6408(3) 1.1876(3) 0.96964(16) 0.0518(9) Uani 1 1 d .
H5 H 0.7082 1.2154 0.9937 0.062 Uiso 1 1 calc R
C6 C 0.5534(3) 1.2576(3) 0.94282(18) 0.0600(11) Uani 1 1 d .
H6 H 0.5613 1.3321 0.9490 0.072 Uiso 1 1 calc R
C7 C 0.4549(2) 1.2161(2) 0.90699(15) 0.0372(8) Uani 1 1 d .
H7 H 0.3959 1.2628 0.8884 0.045 Uiso 1 1 calc R
C8 C 0.44254(19) 1.1069(2) 0.89841(13) 0.0203(6) Uani 1 1 d .
H8 H 0.3752 1.0802 0.8738 0.024 Uiso 1 1 calc R
C9 C 0.1406(2) 0.5477(2) 0.86261(12) 0.0195(6) Uani 1 1 d .
H9A H 0.1225 0.5580 0.8152 0.023 Uiso 1 1 calc R
H9B H 0.0880 0.4892 0.8789 0.023 Uiso 1 1 calc R
C10 C 0.10888(18) 0.65055(18) 0.90031(12) 0.0191(5) Uani 1 1 d .
H10A H 0.1032 0.6339 0.9480 0.023 Uiso 1 1 calc R
H10B H 0.0272 0.6756 0.8857 0.023 Uiso 1 1 calc R
C11 C 0.1969(2) 0.7967(2) 0.79998(11) 0.0225(6) Uani 1 1 d .
H11A H 0.1477 0.7408 0.7781 0.027 Uiso 1 1 calc R
H11B H 0.1506 0.8643 0.7974 0.027 Uiso 1 1 calc R
C12 C 0.3209(2) 0.8094(2) 0.76352(12) 0.0239(6) Uani 1 1 d .
H12A H 0.3595 0.8771 0.7773 0.029 Uiso 1 1 calc R
H12B H 0.3053 0.8136 0.7155 0.029 Uiso 1 1 calc R
C13 C 0.3439(2) 0.5845(2) 0.74106(12) 0.0244(6) Uani 1 1 d .
H13A H 0.2572 0.6049 0.7341 0.029 Uiso 1 1 calc R
H13B H 0.3804 0.5685 0.6975 0.029 Uiso 1 1 calc R
C14 C 0.3496(2) 0.4847(2) 0.78482(12) 0.0242(6) Uani 1 1 d .
H14A H 0.4341 0.4559 0.7836 0.029 Uiso 1 1 calc R
H14B H 0.2943 0.4300 0.7661 0.029 Uiso 1 1 calc R
C15 C 0.6710(2) 0.5761(2) 0.86405(12) 0.0192(6) Uani 1 1 d .
H15 H 0.6599 0.6029 0.8207 0.023 Uiso 1 1 calc R
C16 C 0.7789(2) 0.5194(2) 0.87823(12) 0.0215(6) Uani 1 1 d .
H16 H 0.8383 0.5071 0.8449 0.026 Uiso 1 1 calc R
C17 C 0.7973(2) 0.4813(2) 0.94267(12) 0.0237(6) Uani 1 1 d .
H17 H 0.8695 0.4430 0.9536 0.028 Uiso 1 1 calc R
C18 C 0.7071(2) 0.5008(2) 0.99076(12) 0.0209(6) Uani 1 1 d .
H18 H 0.7192 0.4771 1.0347 0.025 Uiso 1 1 calc R
C19 C 0.5991(2) 0.55552(19) 0.97379(11) 0.0154(5) Uani 1 1 d .
C20 C 0.4995(2) 0.58180(19) 1.02202(11) 0.0143(5) Uani 1 1 d .
C21 C 0.4984(2) 0.5466(2) 1.08786(11) 0.0200(6) Uani 1 1 d .
H21 H 0.5601 0.4993 1.1030 0.024 Uiso 1 1 calc R
C22 C 0.4066(2) 0.5811(2) 1.13138(11) 0.0232(6) Uani 1 1 d .
H22 H 0.4047 0.5568 1.1757 0.028 Uiso 1 1 calc R
C23 C 0.3174(2) 0.65247(19) 1.10786(13) 0.0208(6) Uani 1 1 d .
H23 H 0.2560 0.6794 1.1365 0.025 Uiso 1 1 calc R
C24 C 0.32065(19) 0.6830(2) 1.04176(11) 0.0178(5) Uani 1 1 d .
H24 H 0.2595 0.7306 1.0263 0.021 Uiso 1 1 calc R
F1 F 0.16158(13) 0.06969(13) 0.79108(7) 0.0335(4) Uani 1 1 d .
F2 F 0.14542(12) 0.19524(15) 0.87320(6) 0.0396(4) Uani 1 1 d .
F3 F 0.06831(13) 0.31685(13) 0.79771(7) 0.0408(4) Uani 1 1 d .
F4 F 0.08338(13) 0.18986(12) 0.71639(6) 0.0305(3) Uani 1 1 d .
F5 F 0.25300(13) 0.23287(13) 0.77765(7) 0.0361(4) Uani 1 1 d .
F6 F -0.02431(12) 0.15271(13) 0.81092(7) 0.0337(4) Uani 1 1 d .
N1 N 0.58089(17) 0.59463(14) 0.90985(8) 0.0151(4) Uani 1 1 d .
N2 N 0.40769(18) 0.64789(14) 0.99777(8) 0.0137(4) Uani 1 1 d .
P1 P 0.11475(6) 0.19374(6) 0.79508(3) 0.02125(16) Uani 1 1 d .
Ru1 Ru 0.411126(16) 0.674500(16) 0.894605(9) 0.01314(5) Uani 1 1 d .
S1 S 0.30593(5) 0.50885(5) 0.87237(3) 0.01729(14) Uani 1 1 d .
S2 S 0.22166(5) 0.76023(5) 0.88874(3) 0.01676(13) Uani 1 1 d .
S3 S 0.42868(5) 0.69849(5) 0.77998(3) 0.01964(15) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 Ru1 170.0(2)
C1 C2 C3 174.6(3)
C4 C3 C8 117.5(3)
C4 C3 C2 123.0(2)
C8 C3 C2 119.6(2)
C5 C4 C3 120.6(3)
C6 C5 C4 120.9(3)
C7 C6 C5 119.2(3)
C8 C7 C6 120.5(3)
C7 C8 C3 121.4(2)
C10 C9 S1 112.45(16)
C9 C10 S2 114.22(15)
C12 C11 S2 110.93(15)
C11 C12 S3 112.96(18)
C14 C13 S3 111.11(17)
C13 C14 S1 113.97(19)
N1 C15 C16 123.2(2)
C17 C16 C15 118.9(2)
C16 C17 C18 119.0(2)
C17 C18 C19 120.1(2)
N1 C19 C18 121.1(2)
N1 C19 C20 115.1(2)
C18 C19 C20 123.7(2)
N2 C20 C21 121.1(2)
N2 C20 C19 115.0(2)
C21 C20 C19 123.8(2)
C22 C21 C20 120.4(2)
C21 C22 C23 118.5(2)
C24 C23 C22 118.9(2)
N2 C24 C23 123.5(2)
C15 N1 C19 117.7(2)
C15 N1 Ru1 127.21(15)
C19 N1 Ru1 115.05(15)
C24 N2 C20 117.37(19)
C24 N2 Ru1 126.99(15)
C20 N2 Ru1 115.49(15)
F2 P1 F5 91.00(8)
F2 P1 F3 91.22(9)
F5 P1 F3 90.45(9)
F2 P1 F4 178.94(10)
F5 P1 F4 89.49(8)
F3 P1 F4 89.72(8)
F2 P1 F6 90.19(8)
F5 P1 F6 178.59(9)
F3 P1 F6 90.28(8)
F4 P1 F6 89.31(8)
F2 P1 F1 89.72(9)
F5 P1 F1 89.33(8)
F3 P1 F1 179.05(8)
F4 P1 F1 89.35(8)
F6 P1 F1 89.91(9)
C1 Ru1 N2 90.62(8)
C1 Ru1 N1 93.87(8)
N2 Ru1 N1 78.32(7)
C1 Ru1 S2 86.23(6)
N2 Ru1 S2 96.17(5)
N1 Ru1 S2 174.50(5)
C1 Ru1 S3 89.50(6)
N2 Ru1 S3 175.97(5)
N1 Ru1 S3 97.65(5)
S2 Ru1 S3 87.85(2)
C1 Ru1 S1 173.96(6)
N2 Ru1 S1 92.26(5)
N1 Ru1 S1 91.91(5)
S2 Ru1 S1 88.18(2)
S3 Ru1 S1 87.99(2)
C14 S1 C9 100.82(11)
C14 S1 Ru1 101.33(9)
C9 S1 Ru1 104.51(9)
C10 S2 C11 101.95(11)
C10 S2 Ru1 103.66(7)
C11 S2 Ru1 106.80(8)
C12 S3 C13 100.73(12)
C12 S3 Ru1 102.87(8)
C13 S3 Ru1 106.08(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.205(4)
C1 Ru1 2.030(3)
C2 C3 1.443(4)
C3 C4 1.386(3)
C3 C8 1.404(3)
C4 C5 1.379(4)
C5 C6 1.377(4)
C6 C7 1.370(4)
C7 C8 1.363(3)
C9 C10 1.510(3)
C9 S1 1.841(2)
C10 S2 1.825(2)
C11 C12 1.517(3)
C11 S2 1.838(2)
C12 S3 1.817(3)
C13 C14 1.507(4)
C13 S3 1.841(3)
C14 S1 1.825(2)
C15 N1 1.344(3)
C15 C16 1.378(3)
C16 C17 1.377(3)
C17 C18 1.378(3)
C18 C19 1.378(3)
C19 N1 1.372(3)
C19 C20 1.468(3)
C20 N2 1.363(3)
C20 C21 1.378(3)
C21 C22 1.375(3)
C22 C23 1.378(3)
C23 C24 1.366(3)
C24 N2 1.347(3)
F1 P1 1.6102(16)
F2 P1 1.5859(14)
F3 P1 1.5969(17)
F4 P1 1.5991(13)
F5 P1 1.5922(15)
F6 P1 1.6011(14)
N1 Ru1 2.0861(19)
N2 Ru1 2.0752(17)
Ru1 S2 2.2868(6)
Ru1 S3 2.3031(7)
Ru1 S1 2.3716(7)
