Controlling with light the interaction between trans-tetrapyridyl ruthenium complexes and an oligonucleotide.
van Rixel, Vincent H. S.; Moolenaar, Geri F.; Siegler, Maxime A.; Messori, Luigi; Bonnet, Sylvestre; Dalton transactions (Cambridge, England : 2003) 47 (2018) 507–516; doi:10.1039/c7dt03613b

data_7044852
_publ_section_title
;
 Controlling with light the interaction between trans-tetrapyridyl
 ruthenium complexes and an oligonucleotide.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              507
_journal_page_last               516
_journal_paper_doi               10.1039/c7dt03613b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H36 N6 O2 Ru S2, 2(F6 P)'
_chemical_formula_sum            'C34 H36 F12 N6 O2 P2 Ru S2'
_chemical_formula_weight         1015.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2773(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.54745(18)
_cell_length_b                   21.8432(4)
_cell_length_c                   18.4565(3)
_cell_measurement_reflns_used    16794
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.01
_cell_measurement_theta_min      5.20
_cell_volume                     3808.95(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27773
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.896
_diffrn_reflns_theta_min         3.154
_exptl_absorpt_coefficient_mu    6.081
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10943
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0699P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9630
_reflns_number_total             10943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03613b2.cif
_cod_data_source_block           3_PF6
_cod_depositor_comments
'Adding full bibliography for 7044850--7044852.cif.'
_cod_database_code               7044852
_shelx_shelxl_version_number     2014/7
_twin_information
;
 * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
DC PROFFITRRPTWIN INFO: Step 1 - Loading orientation matrices (UB) of 2 components
 
DC PROFFITRRPTWIN INFO: Loading UB component 1
 
DC PROFFITRRPTWIN INFO: Loading UB component 2
 
DC PROFFITRRPTWIN INFO: Step 2 - Computing crossed twin laws
 
Twin law determination (relative to component 1)
Matrix 1 is taken from component 1 (   9.544   21.846   18.449    90.01    98.27    90.02)
Matrix 2 is taken from component 2 (   9.545   21.844   18.460    89.99    98.28    90.00)
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:  -0.9998   0.0020   0.0005     0.0281   0.9989   0.0585    -0.0016   0.0403  -0.9984   det 0.999461
TL-1=UB[2]*UB[1]-1:  -1.0002   0.0021  -0.0004     0.0279   0.9987   0.0585     0.0027   0.0403  -0.9992   det 1.000539
Rot= 179.9377 deg around the following vectors: 
Reciprocal space (hkl): 0.0009 0.9998 0.0201
Direct space (uvw)    : 0.0140 0.9995 0.0294
 
DC PROFFITRRPTWIN INFO: Step 3 - Loading reflections of 2 components
 
DC PROFFITRRPTWIN ALL INFO: Component 1
DC PROFFITRRPTWIN INFO: Face list of component 1 
  1:  -3.0890   9.1028   7.7632  d=   0.0876
  2:  -4.0074  -2.4112   8.8991  d=   0.0673
  3:   1.9921  -1.6993  10.9444  d=   0.0860
  4:  -2.0094  -2.6434  11.8970  d=   0.0510
  5:  -4.9823   8.1313   0.3150  d=   0.0825
  6:   0.0275  12.3360  -5.5071  d=   0.0870
  7:   1.0117   3.6704 -11.8581  d=   0.0886
  8:   0.9994  -2.3220 -12.0996  d=   0.0805
  9:   3.9997  -1.5252 -10.0585  d=   0.0814
 10:   0.0003   2.2937  12.1010  d=   0.0811
 11:   2.9842  -8.6636  -7.3465  d=   0.1001
 12:  -1.0163  -9.4906  -8.3907  d=   0.0697
 13:  -1.0289 -14.0125   0.4335  d=   0.0831
 14:   0.9706 -14.0691   0.4363  d=   0.0869
 15:   4.9926  -2.3731   3.9199  d=   0.1169
 16:  -0.0228  -9.5155   8.6229  d=   0.0787
 17:  -3.0215  -9.3720   7.6204  d=   0.0743
 18:  -1.8528 -10.0233   8.1123  d=   0.0688
 19:   4.7807   7.7305  -5.2072  d=   0.0788
 20:  -2.9741  12.1282  -0.5195  d=   0.0903
 21:  -0.2157   9.7587  -8.5305  d=   0.1008
 22:  -5.4980   2.1897  -3.6204  d=   0.0938
 23:  -0.2273  10.0576   8.4048  d=   0.0900
 24:   2.7865   8.5797   7.0083  d=   0.0955
 25:   5.7478   2.8925   2.1022  d=   0.0962
 26:   4.1997  -7.9194  -6.8359  d=   0.1138
 27:  -6.1686   1.2606   1.3862  d=   0.0883
 28:   4.0094   3.4099  -8.8589  d=   0.0810
 29:  -5.6480   4.8126   4.3219  d=   0.0856
 30:   0.0282  13.9237   1.5618  d=   0.1003
DC PROFFITRRPTWIN ALL INFO: Component 2
DC PROFFITRRPTWIN INFO: Face list of component 2 
  1:   3.1053   9.4590  -7.3990  d=   0.0876
  2:   3.9999  -1.9994  -9.0000  d=   0.0673
  3:  -2.0000  -1.0011 -10.9989  d=   0.0860
  4:   1.9999  -2.0001 -11.9995  d=   0.0510
  5:   4.9998   8.0000  -0.0008  d=   0.0825
  6:  -0.0001  11.9987   5.9996  d=   0.0870
  7:  -0.9999   3.0002  11.9993  d=   0.0886
  8:  -0.9999  -2.9990  11.9994  d=   0.0805
  9:  -3.9998  -2.0000  10.0000  d=   0.0814
 10:  -0.0001   2.9987 -11.9992  d=   0.0811
 11:  -2.9998  -8.9989   7.0000  d=   0.1001
 12:   1.0002  -9.9978   7.9993  d=   0.0697
 13:   1.0002 -13.9979  -1.0000  d=   0.0831
 14:  -0.9998 -13.9983  -0.9997  d=   0.0869
 15:  -4.9999  -2.0012  -3.9989  d=   0.1169
 16:   0.0001  -8.9994  -8.9994  d=   0.0787
 17:   3.0000  -8.9986  -7.9999  d=   0.0743
 18:   1.8296  -9.5876  -8.5145  d=   0.0688
 19:  -4.7638   7.5495   5.5272  d=   0.0788
 20:   2.9998  11.9991   0.9994  d=   0.0903
 21:   0.2389   9.2411   8.9161  d=   0.1008
 22:   5.5049   1.8214   3.6910  d=   0.0938
 23:   0.2448  10.5301  -7.9940  d=   0.0900
 24:  -2.7720   9.0566  -6.6499  d=   0.0955
 25:  -5.7438   3.1725  -1.9686  d=   0.0962
 26:  -4.2142  -8.1918   6.5230  d=   0.1138
 27:   6.1719   1.1677  -1.3509  d=   0.0883
 28:  -3.9999   2.9993   9.0000  d=   0.0810
 29:   5.6573   4.9014  -4.1400  d=   0.0856
 30:  -0.0002  13.9980  -1.0000  d=   0.1003
 
DC PROFFITRRPTWIN INFO: Step 4 - Analysing composite reflections of 2 components
 
Component 1: 29941 observations read
Component 2: 30036 observations read

48644 composite observations collected (37498 fully isolated, 11146 overlapped), 52 skipped due to one or more missing parts and 57 skipped due to I/sig<-3.0

OVERLAP STATISTICS

2 COMPONENTS

COMPONENTS 1, 2
 Overlap factor | # in range | % of all obs 
 -------------- | ---------- | ------------ 
   0.00 - 0.20  |       5104 |    10.5 <--- ALMOST SEPARATED
   0.20 - 0.40  |       2764 |     5.7
   0.40 - 0.60  |       1777 |     3.7
   0.60 - 0.80  |       1067 |     2.2
   0.80 - 1.00  |        434 |     0.9 <--- FULLY OVERLAPPED
 -------------- | ---------- | ------------ 
      Total     |      11146 |    22.9

 
DC PROFFITRRPTWIN INFO: Step 5 - Scaling data & analysing twin ratios of 2 components
 
Computed twin ratios:
Twin 1: 76.76% (20739 common observations, 5285 merged)
Twin 2: 23.24% (17702 common observations, 5285 merged)

Preparing data for SCALE3 ABSPACK...

SCALING COMPONENT 1

26536 of 29851 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-2248998.0000 max=14664862.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=945.8707 max=147869.3125

SCALING COMPONENT 2

26957 of 29939 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-6281205.5000 max=14664862.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=594.9764 max=147869.3125
PROFFIT INFO: 120 observations on 'bad frames' rejected

Computed twin ratios:
Twin 1: 78.76% (20732 common observations, 5281 merged)
Twin 2: 21.24% (17684 common observations, 5281 merged)

DC PROFFITRRPTWIN INFO: Determining HKLF4 overlap threshold for completeness requirement (>=80.0%)
DC PROFFITRRPTWIN INFO: HKLF4 overlap threshold kept - 0.40

DC PROFFITRRPTWIN INFO: Step 6 - Decomposed intensities statistics (HKLF4)
 
COMPONENT 1

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
    Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
 12920456-  940228     2842     2842      728    3.9   1980326.22    67.75    0.034    0.038
   937120-  511407     2741     2741      728    3.8    689776.69    39.47    0.034    0.039
   510998-  314455     2708     2708      728    3.7    399282.56    29.98    0.037    0.043
   314430-  199381     2690     2690      728    3.7    251249.24    23.07    0.044    0.048
   199080-  124021     2621     2621      728    3.6    158214.95    17.54    0.057    0.063
   123948-   73481     2645     2645      728    3.6     97120.45    12.40    0.064    0.070
    73393-   36843     2598     2598      728    3.6     53605.44     8.15    0.090    0.096
    36822-   16808     2634     2634      728    3.6     26143.63     4.42    0.158    0.165
    16755-    5281     2570     2570      728    3.5     10253.39     1.90    0.276    0.302
     5264-  -99057     2487     2487      736    3.4      1981.97     0.42    0.697    1.011
 12920456-  -99057    26536    26536     7288    3.6    383888.20    21.16    0.039    0.045
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
 inf-1.77     2792     2792      728             3.8   1138351.03    47.19    0.037    0.042     0.014
1.77-1.40     2295     2295      728             3.2    621141.19    23.26    0.036    0.040     0.029
1.40-1.22     3339     3339      728             4.6    418061.81    18.98    0.048    0.059     0.037
1.22-1.11     3455     3455      728             4.7    342300.72    18.76    0.044    0.051     0.037
1.11-1.03     2795     2795      728             3.8    301515.65    18.77    0.034    0.039     0.038
1.03-0.96     2728     2728      728             3.7    257877.57    17.67    0.035    0.040     0.041
0.96-0.91     2607     2607      728             3.6    197876.10    15.92    0.039    0.043     0.046
0.91-0.87     2422     2422      728             3.3    161441.56    15.10    0.041    0.044     0.048
0.87-0.84     2204     2204      728             3.0    139780.47    15.99    0.039    0.041     0.046
0.84-0.81     1899     1899      736             2.6    128134.78    18.00    0.045    0.047     0.041
 inf-0.81    26536    26536     7288             3.6    383888.20    21.16    0.039    0.045     0.030
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
 inf-1.77     2792      771      728   94.4      3.8   1138351.03    94.24    0.037    0.007
1.77-1.40     2295      757      728   96.2      3.2    621141.19    43.16    0.036    0.017
1.40-1.22     3339      767      728   94.9      4.6    418061.81    42.74    0.048    0.019
1.22-1.11     3455      766      728   95.0      4.7    342300.72    41.64    0.044    0.018
1.11-1.03     2795      764      728   95.3      3.8    301515.65    38.50    0.034    0.020
1.03-0.96     2728      766      728   95.0      3.7    257877.57    35.70    0.035    0.022
0.96-0.91     2607      791      728   92.0      3.6    197876.10    31.39    0.039    0.025
0.91-0.87     2422      765      728   95.2      3.3    161441.56    28.68    0.041    0.027
0.87-0.84     2204      792      728   91.9      3.0    139780.47    29.02    0.039    0.027
0.84-0.81     1899      788      736   93.4      2.6    128134.78    29.97    0.045    0.025
 inf-0.81    26536     7728     7288   94.3      3.6    383888.20    42.43    0.039    0.016
DC PROFFITRRPTWIN INFO: Step 7 - Generating output files
 
HKLF 4
Reflections read=29850, from those 26536 with overlapping factor < 0.400 written to file D:\Data\xs0706a\xs0706a_max2_twin1_hklf4.hkl, 3314 skipped
Use the HKLF 4 file(s) for structure solution.

HKLF 5 merged
RINT ANALYSIS FOR ALL HKLF5 REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
1,2          29850     27773     11121     2.50     21.63     0.022     0.033

RINT ANALYSIS FOR OVERLAPPED REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
1,2          11047     10220      5172     1.98     22.94     0.024     0.034

RINT ANALYSIS FOR ISOLATED REFLECTIONS
 Component measured     kept     unique redundancy F2/sig(F2) Rint      Rsigma
     1       18803     17553      5949     2.95     20.62     0.020     0.033
     2           0         0         0     0.00      0.00     0.000     0.000

11121 merged reflections saved into file: D:\Data\xs0706a\xs0706a_max2_twin1_hklf5.hkl

Use this hkl file in SHELXL with BASF instruction, which has (components minus 1) entries, and HKLF 5 instruction.
E.g. Two component twin: 'BASF n2' in .ins file, BASF n1 can be computed as n1 = 1.0 - n2.
E.g. Three component twin: 'BASF n2 n3' in .ins file, BASF n1 can be computed as n1 = 1.0 - (n2 + n3).

BASF 0.21238 
;
_shelx_res_checksum              41477