Multimetallic Complexes and Functionalized Nanoparticles Based on Oxygen- and Nitrogen-Donor Combinations
Saira Naeem; Angela Ribes; Andrew J. P. White; Mohammed N. Haque; Katherine B. Holt; James D. E. T. Wilton-Ely; Inorganic Chemistry 52 (2013) 4700–4713; doi:10.1021/ic400335y

data_4334530
_publ_section_title
;
 Multimetallic Complexes and Functionalized Nanoparticles Based on Oxygen-
 and Nitrogen-Donor Combinations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4700
_journal_page_last               4713
_journal_paper_doi               10.1021/ic400335y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C59 H45 N O3 P2 Ru'
_chemical_formula_sum            'C59 H45 N O3 P2 Ru'
_chemical_formula_weight         978.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2130(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.67558(18)
_cell_length_b                   13.24963(15)
_cell_length_c                   19.20324(19)
_cell_measurement_reflns_used    29130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8801
_cell_measurement_theta_min      2.9076
_cell_volume                     4732.08(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53334
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
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) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         16065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                12963
_reflns_number_total             16065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400335y_si_002.cif
_cod_data_source_block           2
_cod_database_code               4334530