Capturing the missing [AgF2](-) anion within an Ru2(iii/iii) dimeric dumbbell complex.
Corcos, Amanda R.; Berry, John F.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2386–2389; doi:10.1039/c5dt04875c

data_7037835
_publ_section_title
;
 Capturing the missing [AgF2](-) anion within an Ru2(iii/iii) dimeric
 dumbbell complex.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2386
_journal_page_last               2389
_journal_paper_doi               10.1039/c5dt04875c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C88 H72 Ag F2 N16 Ru4, 3(C H2 Cl2), 3(B F4)'
_chemical_formula_sum            'C91 H78 Ag B3 Cl6 F14 N16 Ru4'
_chemical_formula_weight         2418.97
_chemical_name_systematic
;
 ?
;
_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     iterative
_audit_creation_date             2015-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-12 deposited with the CCDC.
2015-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                87.507(2)
_cell_angle_beta                 88.869(2)
_cell_angle_gamma                82.265(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9382(4)
_cell_length_b                   12.7219(5)
_cell_length_c                   18.5759(8)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.745
_cell_measurement_theta_min      2.195
_cell_volume                     2324.80(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ \w and 0.5\ \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.817
_diffrn_reflns_theta_min         1.097
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.8771
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.8897.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         13265
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0299P)^2^+4.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11499
_reflns_number_total             13265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04875c2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments          'Adding full bibliography for 7037835.cif.'
_cod_database_code               7037835
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl3A \\sim Cl3B \\sim Cl4 \\sim Cl4A \\sim Cl4B \\sim F6 \\sim F7
\\sim F8 \\sim F9 \\sim C46 \\sim C46A \\sim C46B \\sim B2: within 1.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C28A \\sim C29 \\sim C29A \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C32A \\sim C33 \\sim C33A: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 1*[Sof(Cl3A)+Sof(Cl4A)+Sof(C46A)+Sof(H46C)+Sof(H46D)]+1*[Sof(Cl3)+Sof(Cl4)+
 Sof(C46)+Sof(H46A)+Sof(H46B)]+1*[Sof(Cl3B)+Sof(Cl4B)+Sof(C46B)+Sof(H46E)+
 Sof(H46F)]=0.5 with esd of 0
 Sof(Cl3A)=Sof(Cl4A)=Sof(C46A)=Sof(H46C)=Sof(H46D)=FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(2)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C46B)=Sof(H46E)=Sof(H46F)=FVAR(3)
 Sof(C28A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=
 Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=1-FVAR(4)
 Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C33)=Sof(H33)=FVAR(4)
 Fixed Sof: F6(0.5) F7(0.5) F8(0.5) F9(0.5) B2(0.5)
4.a Free rotating group:
 Cl3(Cl4,C46), Cl3A(Cl3B,Cl4A,Cl4B,C46A,C46B,F6,F7,F8,F9,B2,F2,F3,F4,F5,B1,Cl1,
 Cl2,C45)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C46A(H46C,H46D), C46B(H46E,H46F), C45(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C33A(H33A), C32A(H32A),
 C31A(H31A), C30A(H30A), C29A(H29A), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44)
4.d Fitted hexagon refined as free rotating group:
 C28A(C33A,C32A,C31A,C30A,C29A)
;
_shelx_res_checksum              15970
_olex2_submission_special_instructions 'No special instructions were received'