Pyridine Analogues of the Antimetastatic Ru(III) Complex NAMI-A Targeting Non-Covalent Interactions with Albumin
Michael I. Webb; Ryan A. Chard; Yaser M. Al-Jobory; Michael R. Jones; Edwin W. Y. Wong; Charles J. Walsby; Inorganic Chemistry 51 (2012) 954–966; doi:10.1021/ic202029e

data_4327980
_publ_contact_author_address
; 
Walsby, Charles J.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       cwalsby@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Charles J. Walsby'
_publ_contact_author_phone       +1-778-782-4607
_publ_section_title
;
 Pyridine Analogues of the Antimetastatic Ru(III) Complex NAMI-A Targeting
 Non-Covalent Interactions with Albumin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              954
_journal_page_last               966
_journal_paper_doi               10.1021/ic202029e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H74 Cl8 N2 Na2 O10 Ru2 S2'
_chemical_formula_sum            'C56 H74 Cl8 N2 Na2 O10 Ru2 S2'
_chemical_formula_weight         1531.08
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.0750(10)
_cell_angle_beta                 109.88
_cell_angle_gamma                116.24
_cell_formula_units_Z            1
_cell_length_a                   11.46790(10)
_cell_length_b                   12.63260(10)
_cell_length_c                   14.73150(10)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.17
_cell_volume                     1746.71(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25791
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0196
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.00585831
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.00P)^2^ + 0.08P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0637
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6222
_reflns_number_total             9802
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      65.86
_oxford_refine_ls_r_factor_ref   0.0497
_oxford_refine_ls_scale          0.1337(2)
_oxford_reflns_number_all        9802
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic202029e_si_002_1.cif
_cod_data_source_block           4b
_cod_depositor_comments
;

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         765.54
_cod_original_formula_moiety         'C28 H37 Cl4 N1 Na1 O5 Ru1 S1'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1746.81(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H37 Cl4 N1 Na1 O5 Ru1 S1'
_cod_database_code               4327980