Chloro Half-Sandwich Osmium(II) Complexes: Influence of Chelated N,N-Ligands on Hydrolysis, Guanine Binding, and Cytotoxicity
Anna F. A. Peacock; Abraha Habtemariam; Stephen A. Moggach; Alessandro Prescimone; Simon Parsons; Peter J. Sadler; Inorganic Chemistry 46 (2007) 4049–4059; doi:10.1021/ic062350d

data_4307851
_publ_contact_author_name        'Alessandro Prescimone'
_publ_section_title
;
Chloro Half-Sandwich Osmium(II) Complexes: Influence of Chelated
N,N-Ligands on Hydrolysis, Guanine Binding, and Cytotoxicity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4049
_journal_page_last               4059
_journal_paper_doi               10.1021/ic062350d
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'A. Peacock'
_chemical_formula_moiety         '[Os(C14H14)(C2H8N2)Cl](BF4)'
_chemical_formula_sum            'C16 H22 B Cl F4 N2 Os'
_chemical_formula_weight         554.82
_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
_audit_creation_date             06-07-31
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 105.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.722(3)
_cell_length_b                   7.9298(16)
_cell_length_c                   18.142(4)
_cell_measurement_reflns_used    5881
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1765.5(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25915
_diffrn_reflns_theta_full        29.472
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_min         1.758
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.414
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_recrystallization_method
;
Evaporation of a CH2Cl2 solution       
;
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9498
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001295
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 59.1 96.0 59.2 25.5 5.59 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0907
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0907
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3975
_reflns_number_total             5127
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.24815(18)
_oxford_structure_analysis_title 'ps6036 in P2(1)/n'
_cod_data_source_file            ic062350d-file009.cif
_cod_data_source_block           ps6036
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1765.6(7)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C16 H22 B1 Cl1 F4 N2 Os1'
_cod_database_code               4307851