Synthesis, characterization and biological evaluation of mixed-ligand ruthenium(ii) complexes for photodynamic therapy.
Huang, Huaiyi; Zhang, Pingyu; Yu, Bole; Jin, Chengzhi; Ji, Liangnian; Chao, Hui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17335–17345; doi:10.1039/c5dt02081f

data_7036348
_publ_section_title
;
 Synthesis, characterization and biological evaluation of mixed-ligand
 ruthenium(ii) complexes for photodynamic therapy.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17335
_journal_page_last               17345
_journal_paper_doi               10.1039/c5dt02081f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C37 H25 Cl2 N9 O8 Ru'
_chemical_formula_weight         895.63
_chemical_name_common            '[Ru(L1)(L2)(L3)(ClO4)2]'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-18 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.141(3)
_cell_angle_beta                 98.605(3)
_cell_angle_gamma                107.719(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0843(17)
_cell_length_b                   10.6661(19)
_cell_length_c                   22.980(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2080.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17053
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.927
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.5524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                7151
_reflns_number_total             8831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02081f2.cif
_cod_data_source_block           Ru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036348.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036348