Blue light-induced low mechanical stability of ruthenium-based coordination bonds: an AFM-based single-molecule force spectroscopy study
Muddassir, Mohd.; RSC Advances 10 (2020) 40543–40551; doi:10.1039/D0RA07274E

data_7241668
_publ_section_title
;
 Blue light-induced low mechanical stability of ruthenium-based
 coordination bonds: an AFM-based single-molecule force spectroscopy study
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              40543
_journal_page_last               40551
_journal_paper_doi               10.1039/D0RA07274E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 N8 Ru2(F6P)'
_chemical_formula_sum            'C30 H28 F12 N8 O0 P2 Ru'
_chemical_formula_weight         891.61
_chemical_name_common            Ru(II)
_chemical_name_systematic        'C30 H28 N8 Ru2(F6P)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-31 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.401(5)
_cell_angle_beta                 98.576(6)
_cell_angle_gamma                108.158(5)
_cell_formula_units_Z            2
_cell_length_a                   10.768(4)
_cell_length_b                   11.890(4)
_cell_length_c                   16.120(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1841.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12100
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.8579
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square
_exptl_crystal_F_000             892
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.754
_refine_diff_density_min         -3.072
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3396
_refine_ls_wR_factor_ref         0.3835
_reflns_number_gt                3895
_reflns_number_total             6290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra07274e2.cif
_cod_data_source_block           1-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1841.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7241668