Minor groove intercalation of Δ-[Ru(Me2phen)2dppz]2+ to the hexanucleotide d(GTCGAC)2
Antun Greguric; Ivan D. Greguric; Trevor W. Hambley; Janice R. Aldrich-Wright; J. Grant Collins; J. Chem. Soc., Dalton Trans.  (2002) 849–855; doi:10.1039/b105689c

data_7010931
_publ_section_title
;
 Minor groove intercalation of \D-[Ru(Me2phen)2dppz]2+ to the
 hexanucleotide d(GTCGAC)2
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              849
_journal_page_last               855
_journal_paper_doi               10.1039/b105689c
_journal_year                    2002
_chemical_formula_sum            'C46 H42 Cl2 F12 N8 O2 P2 Ru'
_chemical_formula_weight         1200.799
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             19100-05-25
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 100.736(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5556(8)
_cell_length_b                   16.8090(9)
_cell_length_c                   19.300(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      56.6
_cell_measurement_theta_min      0.0
_cell_volume                     4639.4(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  unknown
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11393
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.05
_exptl_absorpt_correction_type   'SADABS - semiempirical'
_exptl_crystal_colour            colour
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.964
_refine_ls_goodness_of_fit_ref   4.629
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0736
_refine_ls_shift/su_mean         0.0114
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0507
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                7861
_reflns_number_total             11393
_reflns_threshold_expression     I>2.50\s(I)
_cod_data_source_file            b105689c.txt
_cod_data_source_block           twh350_in_P2(1)/n_
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        C46H42Cl2F12N8O2P2Ru1
_cod_database_code               7010931