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_4131799
_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         'C63 H47 Cl N2 O P2 Ru S2, 3(C H2 Cl2)'
_chemical_formula_sum            'C66 H53 Cl7 N2 O P2 Ru S2'
_chemical_formula_weight         1365.38
_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                76.557(3)
_cell_angle_beta                 82.335(2)
_cell_angle_gamma                85.440(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1009(4)
_cell_length_b                   14.7925(6)
_cell_length_c                   17.7731(5)
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.5830
_cell_measurement_theta_min      3.0950
_cell_volume                     3062.73(19)
_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 10.4115
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18294
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.762
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) 
(compiled Mar 28 2014,12:25:20) 
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            Red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11722
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0643P)^2^+3.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10263
_reflns_number_total             11722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11158_si_002.cif
_cod_data_source_block           7
_cod_original_cell_volume        3062.73(18)
_cod_database_code               4131799
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39841
_shelx_hkl_checksum              48375