Strategy to tether organometallic ruthenium-arene anticancer compounds to recombinant human serum albumin.
Ang, Wee Han; Daldini, Elisa; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.; Inorganic chemistry 46 (2007) 9048–9050; doi:10.1021/ic701474m

data_4339003
_publ_section_title
;
 Strategy to tether organometallic ruthenium-arene anticancer compounds to
 recombinant human serum albumin.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9048
_journal_page_last               9050
_journal_paper_doi               10.1021/ic701474m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C22 H27 Cl2 N4 O3 P Ru, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C23.5 H30.5 Cl2 N4.5 O3.5 P Ru'
_chemical_formula_weight         634.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.20(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.93(2)
_cell_length_b                   17.304(8)
_cell_length_c                   6.992(3)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.562
_cell_measurement_theta_min      3.678
_cell_volume                     2532(3)
_computing_cell_refinement
'DriAx/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Eval CCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Crystal Impact DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SiR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Nonius APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            25582
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.289038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS, 
Area Detector Absorption and Other Corrections Release 2.03, 
Bruker AXS, 
Madison, Wisconsin, USA' 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+63.8394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                3237
_reflns_number_total             4012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701474m-file004.cif
_cod_data_source_block           3_pd427
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C23.50 H30.50 Cl2 N4.50 O3.50 P Ru'
_cod_database_code               4339003