Thermally Inert Metal Ammines as Light-Inducible DNA-Targeted Agents. Synthesis, Photochemistry, and Photobiology of a Prototypical Rhodium(III)-Intercalator Conjugate
Colin G. Barry; Elizabeth C. Turney; Cynthia S. Day; Gilda Saluta; Gregory L. Kucera; Ulrich Bierbach; Inorganic Chemistry 41 (2002) 7159–7169; doi:10.1021/ic025744n

data_4319085
_publ_section_title
;
 Thermally Inert Metal Ammines as Light-Inducible DNA-Targeted Agents.
 Synthesis, Photochemistry, and Photobiology of a Prototypical
 Rhodium(III)-Intercalator Conjugate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7159
_journal_page_last               7169
_journal_paper_doi               10.1021/ic025744n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H23 F3 N4 O3 S2'
_chemical_formula_weight         488.54
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-PC
_cell_angle_alpha                64.228(11)
_cell_angle_beta                 80.82(2)
_cell_angle_gamma                75.117(13)
_cell_formula_units_Z            2
_cell_length_a                   9.5037(16)
_cell_length_b                   11.4557(9)
_cell_length_c                   11.550(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      12.04
_cell_measurement_theta_min      2.88
_cell_volume                     1092.7(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4444
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelipiped'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0439P)^2^+0.9897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                2422
_reflns_number_total             3702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025744n_s1_2.cif
_cod_data_source_block           c:\userdata\xray\ubb1\ubb1-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1092.8(3)
_cod_database_code               4319085