Coordination-driven self-assembly of ruthenium(ii) architectures: synthesis, characterization and cytotoxicity studies.
Adeyemo, Aderonke Ajibola; Shettar, Abhijith; Bhat, Imtiyaz Ahmad; Kondaiah, Paturu; Mukherjee, Partha Sarathi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8466–8475; doi:10.1039/c8dt00962g

data_7046506
_publ_section_title
;
 Coordination-driven self-assembly of ruthenium(ii) architectures:
 synthesis, characterization and cytotoxicity studies.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8466
_journal_page_last               8475
_journal_paper_doi               10.1039/c8dt00962g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C152 H160 N12 O16 Ru8, 4(C F3 O3 S)'
_chemical_formula_sum            'C156 H160 F12 N12 O28 Ru8 S4'
_chemical_formula_weight         3815.75
_chemical_properties_physical    Air-sensitive
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-25 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.060(5)
_cell_angle_beta                 92.328(6)
_cell_angle_gamma                104.762(5)
_cell_formula_units_Z            1
_cell_length_a                   15.822(3)
_cell_length_b                   17.332(3)
_cell_length_c                   19.086(4)
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      3.01
_cell_measurement_theta_min      26.50
_cell_volume                     4995.2(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST Bruker CMOS Detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            115632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_recrystallization_method 'Solvent Diffusion'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.580
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17566
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0825
_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^)+(0.1580P)^2^+2.3850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11846
_reflns_number_total             17566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00962g2.cif
_cod_data_source_block           MA-1
_cod_depositor_comments          'Adding full bibliography for 7046506.cif.'
_cod_original_cell_volume        4995.3(18)
_cod_database_code               7046506
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C037-C03I
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C03I) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C037) \\sim Ueq: with sigma
of 0.0009 and sigma for terminal atoms of 0.0018
: with sigma of 0.00009 and sigma for terminal atoms of 0.00018
4.a Ternary CH refined with riding coordinates:
 C027(H027), C02N(H02N), C02Y(H02Z), C037(H037)
4.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C016(H016), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C029(H029), C02A(H02A), C02C(H02C), C02D(H02D),
 C02E(H02E), C02G(H02H), C02H(H02I), C02O(H02O)
4.c Idealised Me refined as rotating group:
 C02F(H02B,H02F,H02G), C02P(H02J,H02K,H02L), C02S(H02M,H02P,H02Q), C02U(H02R,
 H02S,H02T), C02V(H02U,H02V,H02W), C02X(H02X,H02Y,H), C030(H03A,H03B,H03C),
 C032(H03D,H03E,H03F), C03B(H03G,H03H,H03I), C03G(H03J,H03K,H03L), C03I(H03M,
 H03N,H03O), C03J(H03P,H03Q,H03R)
;
_shelx_res_checksum              87945
_shelx_fab_checksum              57911
_olex2_submission_original_sample_id MMA-1
_olex2_submission_special_instructions 'No special instructions were received'