Luminescent ruthenium polypyridyl complexes with extended 'dppz' like ligands as DNA targeting binders and cellular agents.
Poulsen, Bjørn C; Estalayo-Adrián, Sandra; Blasco, Salvador; Bright, Sandra A.; Kelly, John M.; Williams, D. Clive; Gunnlaugsson, Thorfinnur; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18208–18220; doi:10.1039/c6dt03792e

data_7040989
_publ_section_title
;
 Luminescent ruthenium polypyridyl complexes with extended 'dppz' like
 ligands as DNA targeting binders and cellular agents.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18208
_journal_page_last               18220
_journal_paper_doi               10.1039/c6dt03792e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H20 N14 Ru S, 2(Cl), 6(H2 O)'
_chemical_formula_sum            'C38 H32 Cl2 N14 O6 Ru S'
_chemical_formula_weight         984.80
_chemical_melting_point          163.5(15)
_chemical_name_systematic
'Bis(1,4,5,8-tetraazaphenanthrene)(dipyrido[3,2-a:2?,3?-c][1,2,5]thiadiazolo [3,4-4,3]phenazine)ruthenium(II) chloride '
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.717(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9292(5)
_cell_length_b                   14.9340(6)
_cell_length_c                   35.2162(12)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.21
_cell_measurement_theta_min      4.20
_cell_volume                     7797.7(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        54.290
_diffrn_reflns_theta_max         54.290
_diffrn_reflns_theta_min         2.527
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0886 before and 0.0673 after correction. The Ratio of minimum to maximum transmission is 0.7641. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_recrystallization_method 'solvent evaporation'
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+294.7834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             4756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03792e2.cif
_cod_data_source_block           cu_sal51_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '162-165' was changed to '163.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040988--7040989.cif.
;
_cod_database_code               7040989
_shelx_estimated_absorpt_t_max   0.695
_shelx_estimated_absorpt_t_min   0.437
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.82 with sigma of 0.02
 O3-H3A = O3-H3B
 0.83 with sigma of 0.02
 O4-H4A = O4-H4B
 0.84 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.86 with sigma of 0.02
 O1-H1A = O1-H1B
 0.82 with sigma of 0.02
 H2A-H2B
 1.33 with sigma of 0.04
 H3A-H3B
 1.33 with sigma of 0.04
 H4A-H4B
 1.33 with sigma of 0.04
 H5A-H5B
 1.33 with sigma of 0.04
 H6A-H6B
 1.33 with sigma of 0.04
 H1A-H1B
 1.33 with sigma of 0.04
3. Rigid bond restraints
 N6, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.1
Uanis(O1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.002
Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C26(H26), C25(H25), C23(H23), C22(H22), C29(H29),
 C30(H30), C36(H36), C35(H35), C33(H33), C32(H32), C1(H1), C2(H2), C3(H3),
 C16(H16), C15(H15), C14(H14), C7(H7), C8(H8)
;
_shelx_res_checksum              58354
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_completion    2015-05-24
_olex2_date_sample_data_collection 2015-05-23
_olex2_date_sample_submission    2015-05-23
_olex2_submission_original_sample_id SEA004
_olex2_submission_special_instructions 'No special instructions were received'