Dual anti-angiogenic and cytotoxic properties of ruthenium(iii) complexes containing pyrazolato and/or pyrazole ligands
Sun, Raymond Wai-Yin; Ng, Miro Fei-Yeung; Wong, Ella Lai-Ming; Zhang, Jingfei; Chui, Stephen Sin-Yin; Shek, Lam; Lau, Tai-Chu; Che, Chi-Ming; Dalton Transactions  (2009) 10712–10716; doi:10.1039/b912236b

data_7002996
_publ_section_title
;
 Dual anti-angiogenic and cytotoxic properties of ruthenium(iii)
 complexes containing pyrazolato and/or pyrazole ligands
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10712
_journal_page_last               10716
_journal_paper_doi               10.1039/b912236b
_journal_year                    2009
_chemical_formula_moiety         'C12 H28, 4(C24 H28 N16 O Ru2), 4(H2 O)'
_chemical_formula_sum            'C108 H148 N64 O8 Ru8'
_chemical_formula_weight         3279.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5958(8)
_cell_length_b                   29.5958(8)
_cell_length_c                   15.2531(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      85
_cell_measurement_theta_min      4
_cell_volume                     13360.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39710
_diffrn_reflns_theta_full        66.01
_diffrn_reflns_theta_max         66.01
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    7.764
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.500
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1236P)^2^+48.5095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5609
_reflns_number_total             5635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912236b.txt
_cod_data_source_block           ml002b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TETRAGONAL' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7002996