Ruthenium(II) complexes with photoswitchable and photoejectable ligands.
Sarma, Kavisha A.; Middleton, Isis A.; Chak, Man Him; Violi, Jake P.; Bhadbhade, Mohan; Donald, William A.; Beves, Jonathon E.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4871–4875; doi:10.1039/d5dt00320b

data_7718280
_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         'C36 H32 N9 Ru, 2(F6 P), 1[C4H10O]'
_chemical_formula_sum            'C40 H42 F12 N9 O P2 Ru'
_chemical_formula_weight         1055.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-09
_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                 91.706(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8968(7)
_cell_length_b                   12.6940(6)
_cell_length_c                   12.9165(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      23.264
_cell_measurement_theta_min      2.199
_cell_volume                     2113.65(19)
_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      101.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.299
_diffrn_reflns_theta_max         23.299
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.7990.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 2156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+7.2498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5034
_reflns_number_total             6079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00320b2.cif
_cod_data_source_block           kas134_fb_a
_cod_depositor_comments
'Adding full bibliography for 7718278--7718280.cif.'
_cod_database_code               7718280
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C00W, C015, C01J, C01M, C01N, C01O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N00L(H00L), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C01J(H01J),
 C01N(H01N), C01O(H01O), C01M(H01M), C015(H015), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C016(H016), C017(H017), C01B(H01D),
 C01D(H01E), C01E(H01F), C01F(H01G), C01G(H01H), C01H(H01I), C01I(H01K),
 C01K(H01L), C01L(H01P)
4.b Fitted hexagon refined as free rotating group:
 C00W(C01J,C01N,C01O,C01M,C015)
4.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C018(H01A,H01B,H01C)
;
_shelx_res_checksum              10861
_shelx_hkl_checksum              73017
_shelx_fab_checksum              48218
_olex2_submission_special_instructions 'No special instructions were received'