Self-sorting of dynamic metallosupramolecular libraries (DMLs) via metal-driven selection
Istvan Kocsis; Dan Dumitrescu; Yves-Marie Legrand; Arie van der Lee; Ion Grosu; Mihail Barboiu; Chem.Commun. 50 (2014) 2621–; doi:10.1039/c3cc49673b

data_7111937
_publ_section_title
;
 Self-sorting of dynamic metallosupramolecular libraries (DMLs) via
 metal-driven selection
;
_journal_name_full               Chem.Commun.
_journal_page_first              2621
_journal_paper_doi               10.1039/c3cc49673b
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C19 H17 Ag N5, C F3 O3 S'
_chemical_formula_sum            'C20 H17 Ag F3 N5 O3 S'
_chemical_formula_weight         572.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                94.960(3)
_cell_angle_beta                 107.524(3)
_cell_angle_gamma                110.985(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2473(3)
_cell_length_b                   10.7831(4)
_cell_length_c                   12.8209(5)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.8980
_cell_measurement_theta_min      2.4770
_cell_volume                     1110.81(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
  1 omega   -3.00   81.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892   38.0000   90.0000 84

  2 omega  -46.00    0.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -57.0000  150.0000 46

  3 omega   -1.00   31.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -57.0000  -60.0000 32

  4 omega   36.00   63.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000  -90.0000 27

  5 omega  -48.00   29.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -57.0000  -90.0000 77

  6 omega  -66.00  -13.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  118.0000  157.0000 53

  7 omega  -16.00   22.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000   60.0000 38

  8 omega  -14.00   87.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892   19.0000  -60.0000 101

  9 omega   -1.00   83.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -       15.4892   57.0000 -180.0000 84

 10 omega  -25.00   23.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000  -90.0000 48

 11 omega  -35.00   53.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.2704   38.0000 -180.0000 88

 12 omega  -68.00  -16.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  122.0000 -145.9292 52

 13 omega  -76.00  -24.00   1.0000   19.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  135.0000  -14.1159 52

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0583228000
_diffrn_orient_matrix_UB_12      -0.0273477000
_diffrn_orient_matrix_UB_13      0.0242083000
_diffrn_orient_matrix_UB_21      -0.0018424000
_diffrn_orient_matrix_UB_22      0.0197963000
_diffrn_orient_matrix_UB_23      0.0536413000
_diffrn_orient_matrix_UB_31      -0.0658023000
_diffrn_orient_matrix_UB_32      -0.0638110000
_diffrn_orient_matrix_UB_33      -0.0084110000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19879
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_min         1.707
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0005894
_refine_ls_shift/su_mean         0.0000242
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 13.5 7.12 11.4 5.02 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0401
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0368
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4818
_reflns_number_total             5410
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      0.53
_oxford_refine_ls_r_factor_ref   0.0296
_oxford_refine_ls_scale          3.930(6)
_oxford_reflns_number_all        5410
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c3cc49673b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7111937
_cell_oxdiff_length_a            9.2473(3)
_cell_oxdiff_length_b            10.7831(4)
_cell_oxdiff_length_c            12.8209(5)
_cell_oxdiff_angle_alpha         94.960(3)
_cell_oxdiff_angle_beta          107.524(3)
_cell_oxdiff_angle_gamma         110.986(3)
_cell_oxdiff_volume              1110.81(7)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 88.57
_montpellier_reflns_redundancy_maxres 3.67
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  10,X'S) H   (  15,X'S) 
RIDE C   (  11,X'S) H   (  29,X'S) 
RIDE C   (  12,X'S) H   (  32,X'S) 
RIDE C   (  14,X'S) H   (  19,X'S) 
RIDE C   (  15,X'S) H   (  16,X'S) H   (  33,X'S) 
RIDE C   (  17,X'S) H   (   2,X'S) 
RIDE C   (  21,X'S) H   (  24,X'S) 
RIDE C   (  23,X'S) H   (  34,X'S) H   (  27,X'S) 
RIDE C   (  25,X'S) H   (  12,X'S) 
RIDE C   (  27,X'S) H   (  18,X'S) 
RIDE C   (  28,X'S) H   (  28,X'S) 
RIDE C   (  29,X'S) H   (  23,X'S) 
RIDE C   (  30,X'S) H   (  37,X'S) 
RIDE C   (  31,X'S) H   (  36,X'S) 
RIDE C   (  32,X'S) H   (   1,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;