Ex Vivo Tracking of Endogenous CO with a Ruthenium(II) Complex.
Torre, Cristina de la; Toscani, Anita; Marín-Hernández, Cristina; Robson, Jonathan A.; Terencio, María Carmen; White, Andrew J. P.; Alcaraz, María José; Wilton-Ely, James D E T; Martínez-Máñez, Ramón; Sancenón, Félix; Journal of the American Chemical Society 139 (2017) 18484–18487; doi:10.1021/jacs.7b11158

data_4131800
_publ_section_title
;
 Ex Vivo Tracking of Endogenous CO with a Ruthenium(II) Complex.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18484
_journal_page_last               18487
_journal_paper_doi               10.1021/jacs.7b11158
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C54 H41 Cl O2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C55 H43 Cl3 O2 P2 Ru'
_chemical_formula_weight         1005.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.763(4)
_cell_angle_beta                 77.136(4)
_cell_angle_gamma                88.273(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4363(5)
_cell_length_b                   14.9450(8)
_cell_length_c                   15.1451(8)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8480
_cell_measurement_theta_min      2.8450
_cell_volume                     2284.5(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13202
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.162
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+1.1397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7592
_reflns_number_total             8946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11158_si_002.cif
_cod_data_source_block           7-CO
_cod_original_cell_volume        2284.6(2)
_cod_database_code               4131800
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36923
_shelx_hkl_checksum              85112