Synthesis and antiproliferative activity of benzimidazole-based, trinuclear neutral cyclometallated and cationic, N<sup>^</sup>N-chelated ruthenium(ii) complexes.
Welsh, Athi; Rylands, Laa-Iqa; Arion, Vladimir B.; Prince, Sharon; Smith, Gregory S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1143–1156; doi:10.1039/c9dt03902c

data_7702979
_publ_section_title
;
 Synthesis and antiproliferative activity of benzimidazole-based,
 trinuclear neutral cyclometallated and cationic, N<sup>^</sup>N-chelated
 ruthenium(ii) complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1143
_journal_page_last               1156
_journal_paper_doi               10.1039/c9dt03902c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H36 F9 N7'
_chemical_formula_sum            'C48 H36 F9 N7'
_chemical_formula_weight         881.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-13 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                70.930(2)
_cell_angle_beta                 64.023(2)
_cell_angle_gamma                81.799(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9590(8)
_cell_length_b                   13.5286(10)
_cell_length_c                   14.2464(10)
_cell_measurement_reflns_used    5104
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.364
_cell_volume                     2122.1(3)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55275
_diffrn_reflns_theta_full        28.3089
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3800
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908.5789
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3571
_refine_diff_density_min         -0.3773
_refine_diff_density_rms         0.0764
_refine_ls_d_res_high            0.7494
_refine_ls_d_res_low             12.7862
_refine_ls_goodness_of_fit_ref   1.0305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10545
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.0297
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.8205
_refine_ls_shift/su_mean         0.0319
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.4549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6720
_reflns_number_total             10545
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt03902c2.cif
_cod_data_source_block           AW8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7702979--7702980.cif.
;
_cod_database_code               7702979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C9A-F1A \\sim C9A-F2A \\sim C9A-F3A \\sim C9A-F4A \\sim C9A-F5A \\sim C9A-F6A
 with sigma of 0.01
 C9B-F1B \\sim C9B-F2B \\sim C9B-F3B
 with sigma of 0.01
 C9C-F1C \\sim C9C-F2C \\sim C9C-F3C \\sim C9C-F4C \\sim C9C-F5C \\sim C9C-F6C
 with sigma of 0.01
3. Rigid bond restraints
 F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1B, F2B, F3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1C, F2C, F3C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
F1B \\sim F2B \\sim F3B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
F1C \\sim F2C \\sim F3C \\sim F4C \\sim F5C \\sim F6C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F4C)=Sof(F5C)=Sof(F6C)=1-FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1Aa,H1Ab), C2A(H2Aa,H2Ab), C1B(H1Ba,H1Bb), C2B(H2Ba,H2Bb), C1C(H1Ca,
 H1Cb), C2C(H2Ca,H2Cb)
6.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C4B(H4B), C5B(H5B), C7B(H7B), C12B(H12B), C13B(H13B), C14B(H14B),
 C15B(H15B), C16B(H16B), C4C(H4C), C5C(H5C), C7C(H7C), C12C(H12C), C13C(H13C),
 C14C(H14C), C15C(H15C), C16C(H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'