A Trojan Horse Approach to Enhancing the Cell Income of a Ruthenium Nitrosyl Complex
Labra-Vázquez, Pablo; Rocha, Erika; Xiao, Yue; Tassé, Marine; Duhayon, Carine; Farfán, Norberto; Santillan, Rosa; Gibot, Laure; Lacroix, Pascal G.; Malfant, Isabelle; Dalton Transactions  (2023) –; doi:10.1039/D3DT03480A

data_7714467
_publ_section_title
;
 A Trojan Horse Approach to Enhancing the Cell Income of a Ruthenium
 Nitrosyl Complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03480A
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H37 Cl2 N4 O3 Ru, F6 P, C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C47 H50 Cl2 F6 N5 O4 P Ru'
_chemical_formula_weight         1065.69
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3755(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1705(7)
_cell_length_b                   7.6969(4)
_cell_length_c                   27.2166(14)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.40
_cell_volume                     2704.8(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_unetI/netI     3.003
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84482
_diffrn_reflns_theta_full        27.817
_diffrn_reflns_theta_max         25.984
_diffrn_reflns_theta_min         1.526
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             1091.822
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 3398 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.013(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0139591
_refine_ls_shift/su_mean         0.0007481
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 4.25P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1029
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1029
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                9795
_reflns_number_total             13508
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          1.011(2)
_cod_data_source_file            d3dt03480a2.cif
_cod_data_source_block           Pablo140219_trans-4a
_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 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7714467
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0431
_reflns_number_all               10562
_oxford_hooft_y                  0.028(10)
_oxford_bijvoet_difference       0.013(9)
_oxford_refined_flack_x          0.03(3)
_platon_squeeze_void_probe_radius 1.20