Use of a fluorinated probe to quantitatively monitor amino acid binding preferences of ruthenium(ii) arene complexes.
Biggs, George S.; O'Neill, Michael J; Carames Mendez, Pablo; Scrase, Thomas G.; Lin, Yulu; Bin-Maarof, Amzar Muzani; Bond, Andrew D.; Boss, Sally R.; Barker, Paul D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6910–6920; doi:10.1039/c8dt05159c

data_7049922
_publ_section_title
;
 Use of a fluorinated probe to quantitatively monitor amino acid binding
 preferences of ruthenium(ii) arene complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6910
_journal_page_last               6920
_journal_paper_doi               10.1039/c8dt05159c
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H22 N3 O3 Ru S +, F6 P -, H2 O'
_chemical_formula_sum            'C21 H24 F6 N3 O4 P Ru S'
_chemical_formula_weight         660.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-09-13 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.5325(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2643(3)
_cell_length_b                   8.4893(2)
_cell_length_c                   21.3553(6)
_cell_measurement_reflns_used    10305
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     2451.90(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12840
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
Flack x determined using 2084 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.632
_reflns_Friedel_fraction_full    0.720
_reflns_Friedel_fraction_max     0.720
_reflns_number_gt                6093
_reflns_number_total             7477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05159c2.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 7049914--7049924.cif.'
_cod_database_code               7049922
_cambridge_user_name             'Tom Scrase'
_cambridge_user_crsid            tgs25
_cambridge_supervisor_name       'Paul Barker'
_cambridge_supervisor_crsid      pdb30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             tgs014
_cambridge_data_id               PB1008
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              66306