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#$Date: 2025-07-06 20:14:07 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718279.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_7718279
loop_
_publ_author_name
'Sarma, Kavisha A.'
'Middleton, Isis A.'
'Chak, Man Him'
'Violi, Jake P.'
'Bhadbhade, Mohan'
'Donald, William A.'
'Beves, Jonathon E.'
_publ_section_title
;
 Ruthenium(II) complexes with photoswitchable and photoejectable ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4871
_journal_page_last               4875
_journal_paper_doi               10.1039/d5dt00320b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H24 N6 Ru, 2(F6 P1)'
_chemical_formula_sum            'C30 H24 F12 N6 P2 Ru'
_chemical_formula_weight         859.56
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-15 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.6119(5)
_cell_length_b                   10.6119(5)
_cell_length_c                   16.8356(8)
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      27.256
_cell_measurement_theta_min      2.213
_cell_volume                     1641.90(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66682
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.8883.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0049(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1116P)²+6.8799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                977
_reflns_number_total             1260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00320b2.cif
_cod_data_source_block           kas128_test_a_pl
_cod_depositor_comments
'Adding full bibliography for 7718278--7718280.cif.'
_cod_original_cell_volume        1641.90(17)
_cod_database_code               7718279
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -1.000000 -1.000000 0.750000 0.0398(4) Uani 1 6 d S T P . .
N1 N -0.8088(5) -0.8955(5) 0.6868(3) 0.0473(10) Uani 1 1 d . . . . .
C5 C -0.7140(6) -0.7577(7) 0.7146(4) 0.0661(16) Uani 1 1 d . . . . .
C1 C -0.7783(7) -0.9504(9) 0.6203(4) 0.0743(18) Uani 1 1 d . . . . .
H1 H -0.844654 -1.047212 0.604134 0.089 Uiso 1 1 calc R U . . .
C4 C -0.5892(7) -0.6720(8) 0.6717(6) 0.082(2) Uani 1 1 d . . . . .
H4 H -0.522399 -0.575498 0.688117 0.098 Uiso 1 1 calc R U . . .
C3 C -0.5637(9) -0.7293(9) 0.6045(6) 0.090(2) Uani 1 1 d . . . . .
H3 H -0.477911 -0.669482 0.574899 0.108 Uiso 1 1 calc R U . . .
C2 C -0.6560(9) -0.8696(11) 0.5773(5) 0.088(2) Uani 1 1 d . . . . .
H2 H -0.634495 -0.906873 0.531164 0.105 Uiso 1 1 calc R U . . .
P1 P -0.333333 -0.666667 0.3809(2) 0.0914(13) Uani 1 3 d S T P . .
F2 F -0.2997(11) -0.7631(9) 0.3272(5) 0.166(3) Uani 1 1 d . . . . .
F1 F -0.4346(10) -0.8043(11) 0.4337(4) 0.170(3) 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 80.6(3) . 4_556 ?
N1 Ru1 N1 174.8(2) 2_345 6_436 ?
N1 Ru1 N1 88.4(2) . 6_436 ?
N1 Ru1 N1 80.6(3) 3_435 6_436 ?
N1 Ru1 N1 88.4(2) 3_435 5_346 ?
N1 Ru1 N1 80.6(3) 2_345 5_346 ?
N1 Ru1 N1 95.65(17) . 2_345 ?
N1 Ru1 N1 95.65(17) . 3_435 ?
N1 Ru1 N1 88.4(2) 4_556 2_345 ?
N1 Ru1 N1 95.65(17) 4_556 5_346 ?
N1 Ru1 N1 95.65(17) 6_436 5_346 ?
N1 Ru1 N1 174.8(2) 4_556 3_435 ?
N1 Ru1 N1 174.8(2) . 5_346 ?
N1 Ru1 N1 95.65(17) 4_556 6_436 ?
N1 Ru1 N1 95.65(17) 3_435 2_345 ?
C5 N1 Ru1 113.4(4) . . ?
C1 N1 Ru1 124.9(4) . . ?
C1 N1 C5 121.7(5) . . ?
N1 C5 C5 116.2(3) . 4_556 ?
C4 C5 N1 118.2(6) . . ?
C4 C5 C5 125.5(5) . 4_556 ?
N1 C1 H1 119.2 . . ?
C2 C1 N1 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4 120.8 . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.8(7) . . ?
C2 C3 H3 118.1 . . ?
C1 C2 C3 116.2(8) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
F2 P1 F2 88.9(5) 2_445 3_545 ?
F2 P1 F2 88.9(5) . 2_445 ?
F2 P1 F2 88.9(5) . 3_545 ?
F2 P1 F1 90.0(6) . 2_445 ?
F2 P1 F1 178.1(5) . 3_545 ?
F2 P1 F1 89.6(4) . . ?
F2 P1 F1 178.1(5) 2_445 . ?
F2 P1 F1 89.6(4) 3_545 3_545 ?
F2 P1 F1 90.0(6) 2_445 3_545 ?
F2 P1 F1 90.0(6) 3_545 . ?
F2 P1 F1 89.6(4) 2_445 2_445 ?
F2 P1 F1 178.1(5) 3_545 2_445 ?
F1 P1 F1 91.6(5) . 3_545 ?
F1 P1 F1 91.6(5) 2_445 3_545 ?
F1 P1 F1 91.6(5) 2_445 . ?
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 N1 2.056(4) . ?
Ru1 N1 2.056(4) 3_435 ?
Ru1 N1 2.056(4) 4_556 ?
Ru1 N1 2.056(4) 5_346 ?
Ru1 N1 2.056(4) 2_345 ?
Ru1 N1 2.056(4) 6_436 ?
N1 C5 1.378(8) . ?
N1 C1 1.372(8) . ?
C5 C5 1.438(14) 4_556 ?
C5 C4 1.378(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.353(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(13) . ?
C2 H2 0.9500 . ?
P1 F2 1.536(8) 3_545 ?
P1 F2 1.536(8) 2_445 ?
P1 F2 1.535(8) . ?
P1 F1 1.584(8) 2_445 ?
P1 F1 1.584(8) . ?
P1 F1 1.584(8) 3_545 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C5 C5 4.5(8) . . . 4_556 ?
Ru1 N1 C5 C4 -173.2(5) . . . . ?
Ru1 N1 C1 C2 173.5(6) . . . . ?
N1 C5 C4 C3 -1.6(10) . . . . ?
N1 C1 C2 C3 0.2(12) . . . . ?
C5 N1 C1 C2 -2.4(10) . . . . ?
C5 C5 C4 C3 -179.2(8) 4_556 . . . ?
C5 C4 C3 C2 -0.5(13) . . . . ?
C1 N1 C5 C5 -179.2(6) . . . 4_556 ?
C1 N1 C5 C4 3.1(9) . . . . ?
C4 C3 C2 C1 1.2(14) . . . . ?
