Photoluminescent ruthenium(II) bipyridyl complexes containing phosphonium ylide ligands.
Fayafrou, Oussama; Lognon, Elise; Duhayon, Carine; Sortais, Jean-Baptiste; Monari, Antonio; Baslé, Olivier; Canac, Yves; Chemical communications (Cambridge, England) 60 (2024) 13602–13605; doi:10.1039/d4cc05050a

data_7133885
_publ_section_title
;
 Photoluminescent ruthenium(II) bipyridyl complexes containing phosphonium
 ylide ligands.
;
_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13602
_journal_page_last               13605
_journal_paper_doi               10.1039/d4cc05050a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C26 H28 N5 P Ru, 2(F6 P), 0.5(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C27 H30.5 F12 N5.5 O0.5 P3 Ru'
_chemical_formula_weight         862.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.9760(10)
_cell_angle_beta                 100.1120(10)
_cell_angle_gamma                106.3240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.98730(10)
_cell_length_b                   12.29910(10)
_cell_length_c                   13.40480(10)
_cell_measurement_reflns_used    134473
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.67
_cell_measurement_theta_min      3.43
_cell_volume                     1806.06(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_unetI/netI     0.013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12159
_diffrn_reflns_theta_full        68.133
_diffrn_reflns_theta_max         71.884
_diffrn_reflns_theta_min         3.462
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.611
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.77
_refine_diff_density_min         -2.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.0015922
_refine_ls_shift/su_mean         0.0000651
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ +13.93P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1953
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.1953
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6856
_reflns_number_total             7348
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.3928(8)
_cod_data_source_file            d4cc05050a2.cif
_cod_data_source_block           Oussama071122-RuP1CH2CN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133882--7133886.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H30.50 F12.00 N5.50 O0.50 P3 Ru1'
_cod_database_code               7133885
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0748
_reflns_number_all               6999