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_7133882
_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         'C18 H17 N P, I'
_chemical_formula_sum            'C18 H17 I N P'
_chemical_formula_weight         405.22
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.63127(6)
_cell_length_b                   12.19906(5)
_cell_length_c                   22.48435(10)
_cell_measurement_reflns_used    85154
_cell_measurement_temperature    100
_cell_measurement_theta_max      80.08
_cell_measurement_theta_min      3.58
_cell_volume                     3464.60(3)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            116235
_diffrn_reflns_theta_full        80.399
_diffrn_reflns_theta_max         74.340
_diffrn_reflns_theta_min         3.932
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.328
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.63
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9675
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0022051
_refine_ls_shift/su_mean         0.0003104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 4.71P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0955
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0955
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3498
_reflns_number_total             3786
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.71
_oxford_diffrn_Wilson_scale      0.33
_oxford_refine_ls_scale          1.871(13)
_cod_data_source_file            d4cc05050a2.cif
_cod_data_source_block           YC250222
_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_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C18 H17 I1 N1 P1'
_cod_database_code               7133882
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0343
_reflns_number_all               3526