DNA interaction of ruthenium(ii) complexes with imidazo[4,5-f][1,10]phenanthroline derivatives.
Yu, Bole; Rees, Thomas W.; Liang, Jiewen; Jin, Chengzhi; Chen, Yu; Ji, Liangnian; Chao, Hui; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3914–3921; doi:10.1039/c9dt00454h

data_7049164
_publ_section_title
;
 DNA interaction of ruthenium(ii) complexes with
 imidazo[4,5-f][1,10]phenanthroline derivatives.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3914
_journal_page_last               3921
_journal_paper_doi               10.1039/c9dt00454h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C43 H30 N8 Ru, 4(Cl0.5 O2)'
_chemical_formula_sum            'C49.5 H46 Cl2 N9.5 O11.5 Ru'
_chemical_formula_weight         1129.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2018-12-31 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3477(2)
_cell_length_b                   20.8970(2)
_cell_length_c                   18.0176(2)
_cell_measurement_temperature    153(2)
_cell_volume                     9920.27(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21833
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        62.612
_diffrn_reflns_theta_max         62.612
_diffrn_reflns_theta_min         3.355
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         6.876
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      2.989
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.1425
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0834P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3679
_refine_ls_wR_factor_ref         0.3874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5086
_reflns_number_total             7939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00454h2.cif
_cod_data_source_block           xl
_cod_depositor_comments          'Adding full bibliography for 7049164.cif.'
_cod_original_formula_sum        'C49.50 H46 Cl2 N9.50 O11.50 Ru'
_cod_database_code               7049164
_shelx_estimated_absorpt_t_max   0.423
_shelx_estimated_absorpt_t_min   0.245
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), N4(H4)
;
_shelx_res_checksum              23269
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'