Ruthenium nitrosyl complexes with NO release capability: the use of fluorene as an antenna.
Mudrak, Vladyslav; Lacroix, Pascal G.; Tassé, Marine; Mallet-Ladeira, Sonia; Roshal, Alexander; Malfant, Isabelle; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9777–9791; doi:10.1039/d4dt01154f

data_7716094
_publ_section_title
;
 Ruthenium nitrosyl complexes with NO release capability: the use of
 fluorene as an antenna.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9777
_journal_page_last               9791
_journal_paper_doi               10.1039/d4dt01154f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C51 H53 N6 O3 Ru, F6 P'
_chemical_formula_sum            'C51 H53 F6 N6 O3 P Ru'
_chemical_formula_weight         1044.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-04-18 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2505(2)
_cell_length_b                   11.0878(2)
_cell_length_c                   32.1285(4)
_cell_measurement_reflns_used    24696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3330
_cell_measurement_theta_min      3.5240
_cell_volume                     4715.22(13)
_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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            76605
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.213
_diffrn_reflns_theta_min         2.754
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+9.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0
_reflns_number_gt                7960
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01154f2.cif
_cod_data_source_block           Vlad150322
_cod_depositor_comments          'Adding full bibliography for 7716094.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716094
_shelx_res_checksum              59501