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_7111936
_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         'C38 H34 N10 Zn, 0.5(C2 F6 O6 S2), C F3 O3 S'
_chemical_formula_sum            'C40 H34 F6 N10 O6 S2 Zn'
_chemical_formula_weight         994.30
_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                71.881(4)
_cell_angle_beta                 87.938(4)
_cell_angle_gamma                76.949(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8863(5)
_cell_length_b                   11.9081(6)
_cell_length_c                   17.5294(8)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.4930
_cell_measurement_theta_min      1.8810
_cell_volume                     2102.52(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_details
;
  1 omega   27.00   77.00   1.0000  455.3100
omega____ theta____ kappa____ phi______ frames
    -        9.3506   57.0000   60.0000 50

  2 omega   -6.00   77.00   1.0000  455.3100
omega____ theta____ kappa____ phi______ frames
    -        9.3506   57.0000  150.0000 83

  3 omega  -24.00   12.00   1.0000  455.3100
omega____ theta____ kappa____ phi______ frames
    -        9.3506  -99.0000 -120.0000 36

  4 omega    2.00   56.00   1.0000  455.3100
omega____ theta____ kappa____ phi______ frames
    -        9.3506   57.0000   30.0000 54

  5 omega   -2.00   38.00   1.0000  455.3100
omega____ theta____ kappa____ phi______ frames
    -        9.3506   57.0000 -120.0000 40

  6 omega  -25.00   48.00   1.0000  455.3100
omega____ theta____ kappa____ phi______ frames
    -        9.3506  -99.0000  -60.0000 73

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0248083000
_diffrn_orient_matrix_UB_12      0.0459621000
_diffrn_orient_matrix_UB_13      -0.0361025000
_diffrn_orient_matrix_UB_21      -0.0279307000
_diffrn_orient_matrix_UB_22      0.0389374000
_diffrn_orient_matrix_UB_23      0.0224274000
_diffrn_orient_matrix_UB_31      0.0555327000
_diffrn_orient_matrix_UB_32      0.0225949000
_diffrn_orient_matrix_UB_33      -0.0029488000
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14302
_diffrn_reflns_theta_full        23.050
_diffrn_reflns_theta_max         26.763
_diffrn_reflns_theta_min         1.847
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97270
_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            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0005476
_refine_ls_shift/su_mean         0.0000204
_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: 
 4.35 -0.398 3.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0494
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0451
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5969
_reflns_number_total             7133
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      0.78
_oxford_refine_ls_r_factor_ref   0.0430
_oxford_refine_ls_scale          1.2925(18)
_oxford_reflns_number_all        7133
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c3cc49673b.txt
_cod_data_source_block           1
_cod_original_cell_volume        2102.52(19)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7111936
_cell_oxdiff_length_a            10.8863(5)
_cell_oxdiff_length_b            11.9081(6)
_cell_oxdiff_length_c            17.5294(8)
_cell_oxdiff_angle_alpha         71.881(4)
_cell_oxdiff_angle_beta          87.938(4)
_cell_oxdiff_angle_gamma         76.949(4)
_cell_oxdiff_volume              2102.52(18)
_montpellier_reflns_maxres       0.79
_montpellier_reflns_completeness_maxres 79.62
_montpellier_reflns_redundancy_maxres 2.01
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  14,X'S) 
RIDE C   (   7,X'S) H   (  67,X'S) 
RIDE C   (   8,X'S) H   (  48,X'S) 
RIDE C   (   9,X'S) H   (  28,X'S) 
RIDE C   (  10,X'S) H   (  27,X'S) 
RIDE C   (  12,X'S) H   (  36,X'S) H   (  13,X'S) 
RIDE C   (  14,X'S) H   (  61,X'S) 
RIDE C   (  15,X'S) H   (  18,X'S) 
RIDE C   (  16,X'S) H   (  35,X'S) 
RIDE C   (  18,X'S) H   (  32,X'S) 
RIDE C   (  19,X'S) H   (  34,X'S) H   (  69,X'S) 
RIDE C   (  21,X'S) H   (  68,X'S) 
RIDE C   (  23,X'S) H   (  24,X'S) 
RIDE C   (  24,X'S) H   (  26,X'S) 
RIDE C   (  25,X'S) H   (  10,X'S)
RIDE C   (  28,X'S) H   (   5,X'S) 
RIDE C   (  29,X'S) H   (   9,X'S) 
RIDE C   (  30,X'S) H   (  57,X'S) 
RIDE C   (  32,X'S) H   (  42,X'S) 
RIDE C   (  34,X'S) H   (  70,X'S) H   (  20,X'S) 
RIDE C   (  36,X'S) H   (   7,X'S) 
RIDE C   (  38,X'S) H   (  22,X'S) 
RIDE C   (  39,X'S) H   (  15,X'S) 
RIDE C   (  40,X'S) H   (  50,X'S) 
RIDE C   (  41,X'S) H   (  16,X'S) 
RIDE C   (  43,X'S) H   (  17,X'S) H   (  53,X'S) 
RIDE C   (  45,X'S) H   (  12,X'S) 
RIDE C   (  46,X'S) H   (  25,X'S) 
RIDE C   (  47,X'S) H   (  21,X'S) 
RIDE C   (  49,X'S) H   (   8,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME 0.01,0.1 = 
CONT S(101) UNTIL F(108) AND 
CONT S(102) UNTIL F(208) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = S(101) TO O(102) 
VIBR .0, 0.00200 = S(101) TO O(103) 
VIBR .0, 0.00200 = S(101) TO O(104) 
VIBR .0, 0.00200 = S(101) TO C(105) 
VIBR .0, 0.00200 = S(101) TO O(202) 
VIBR .0, 0.00200 = S(101) TO O(203) 
VIBR .0, 0.00200 = S(101) TO O(204) 
VIBR .0, 0.00200 = S(101) TO C(205) 
VIBR .0, 0.00500 = O(103) TO O(102)
VIBR .0, 0.00500 = O(104) TO O(102) 
VIBR .0, 0.00500 = O(104) TO O(103) 
VIBR .0, 0.00500 = C(105) TO O(102) 
VIBR .0, 0.00500 = C(105) TO O(103) 
VIBR .0, 0.00500 = C(105) TO O(104) 
VIBR .0, 0.00500 = O(202) TO O(102) 
VIBR .0, 0.00500 = O(202) TO O(103) 
VIBR .0, 0.00500 = O(202) TO O(104) 
VIBR .0, 0.00500 = O(202) TO C(105) 
VIBR .0, 0.00500 = O(203) TO O(102) 
VIBR .0, 0.00500 = O(203) TO O(103) 
VIBR .0, 0.00500 = O(203) TO O(104) 
VIBR .0, 0.00500 = O(203) TO C(105) 
VIBR .0, 0.00500 = O(203) TO O(202) 
VIBR .0, 0.00500 = O(204) TO O(102) 
VIBR .0, 0.00500 = O(204) TO O(103) 
VIBR .0, 0.00500 = O(204) TO O(104) 
VIBR .0, 0.00500 = O(204) TO C(105) 
VIBR .0, 0.00500 = O(204) TO O(202) 
VIBR .0, 0.00500 = O(204) TO O(203) 
VIBR .0, 0.00500 = C(205) TO O(102) 
VIBR .0, 0.00500 = C(205) TO O(103) 
VIBR .0, 0.00500 = C(205) TO O(104) 
VIBR .0, 0.00500 = C(205) TO C(105) 
VIBR .0, 0.00500 = C(205) TO O(202) 
VIBR .0, 0.00500 = C(205) TO O(203) 
VIBR .0, 0.00500 = C(205) TO O(204) 
VIBR .0, 0.00200 = O(102) TO S(201) 
VIBR .0, 0.00200 = O(102) TO O(203) 
VIBR .0, 0.00500 = S(201) TO S(101) 
VIBR .0, 0.00500 = O(203) TO S(101) 
VIBR .0, 0.00500 = O(203) TO S(201) 
VIBR .0, 0.00200 = O(103) TO S(201) 
VIBR .0, 0.00200 = O(103) TO O(202) 
VIBR .0, 0.00200 = O(103) TO F(206) 
VIBR .0, 0.00500 = S(201) TO S(101) 
VIBR .0, 0.00500 = O(202) TO S(101) 
VIBR .0, 0.00500 = O(202) TO S(201) 
VIBR .0, 0.00500 = F(206) TO S(101) 
VIBR .0, 0.00500 = F(206) TO S(201) 
VIBR .0, 0.00500 = F(206) TO O(202)
VIBR .0, 0.00200 = O(104) TO S(201) 
VIBR .0, 0.00500 = S(201) TO S(101) 
VIBR .0, 0.00200 = C(105) TO F(106) 
VIBR .0, 0.00200 = C(105) TO F(107) 
VIBR .0, 0.00200 = C(105) TO F(108) 
VIBR .0, 0.00200 = C(105) TO S(201) 
VIBR .0, 0.00200 = C(105) TO F(207) 
VIBR .0, 0.00200 = C(105) TO F(208) 
VIBR .0, 0.00500 = F(106) TO S(101) 
VIBR .0, 0.00500 = F(107) TO S(101) 
VIBR .0, 0.00500 = F(107) TO F(106) 
VIBR .0, 0.00500 = F(108) TO S(101) 
VIBR .0, 0.00500 = F(108) TO F(106) 
VIBR .0, 0.00500 = F(108) TO F(107) 
VIBR .0, 0.00500 = S(201) TO S(101) 
VIBR .0, 0.00500 = S(201) TO F(106) 
VIBR .0, 0.00500 = S(201) TO F(107) 
VIBR .0, 0.00500 = S(201) TO F(108) 
VIBR .0, 0.00500 = F(207) TO S(101) 
VIBR .0, 0.00500 = F(207) TO F(106) 
VIBR .0, 0.00500 = F(207) TO F(107) 
VIBR .0, 0.00500 = F(207) TO F(108) 
VIBR .0, 0.00500 = F(207) TO S(201) 
VIBR .0, 0.00500 = F(208) TO S(101) 
VIBR .0, 0.00500 = F(208) TO F(106) 
VIBR .0, 0.00500 = F(208) TO F(107) 
VIBR .0, 0.00500 = F(208) TO F(108) 
VIBR .0, 0.00500 = F(208) TO S(201) 
VIBR .0, 0.00500 = F(208) TO F(207) 
VIBR .0, 0.00200 = F(106) TO S(201) 
VIBR .0, 0.00200 = F(106) TO O(203) 
VIBR .0, 0.00200 = F(106) TO F(208) 
VIBR .0, 0.00500 = S(201) TO C(105) 
VIBR .0, 0.00500 = O(203) TO C(105) 
VIBR .0, 0.00500 = O(203) TO S(201) 
VIBR .0, 0.00500 = F(208) TO C(105) 
VIBR .0, 0.00500 = F(208) TO S(201) 
VIBR .0, 0.00500 = F(208) TO O(203) 
VIBR .0, 0.00200 = F(107) TO C(205) 
VIBR .0, 0.00500 = C(205) TO C(105) 
VIBR .0, 0.00200 = F(108) TO C(205)
VIBR .0, 0.00500 = C(205) TO C(105) 
VIBR .0, 0.00200 = S(201) TO O(202) 
VIBR .0, 0.00200 = S(201) TO O(203) 
VIBR .0, 0.00200 = S(201) TO O(204) 
VIBR .0, 0.00200 = S(201) TO C(205) 
VIBR .0, 0.00500 = C(105) TO O(103) 
VIBR .0, 0.00500 = F(106) TO O(103) 
VIBR .0, 0.00500 = F(106) TO C(105) 
VIBR .0, 0.00500 = O(102) TO O(103) 
VIBR .0, 0.00500 = O(102) TO C(105) 
VIBR .0, 0.00500 = O(102) TO F(106) 
VIBR .0, 0.00500 = O(104) TO O(103) 
VIBR .0, 0.00500 = O(104) TO C(105) 
VIBR .0, 0.00500 = O(104) TO F(106) 
VIBR .0, 0.00500 = O(104) TO O(102) 
VIBR .0, 0.00500 = O(202) TO O(103) 
VIBR .0, 0.00500 = O(202) TO C(105) 
VIBR .0, 0.00500 = O(202) TO F(106) 
VIBR .0, 0.00500 = O(202) TO O(102) 
VIBR .0, 0.00500 = O(202) TO O(104) 
VIBR .0, 0.00500 = O(203) TO O(103) 
VIBR .0, 0.00500 = O(203) TO C(105) 
VIBR .0, 0.00500 = O(203) TO F(106) 
VIBR .0, 0.00500 = O(203) TO O(102) 
VIBR .0, 0.00500 = O(203) TO O(104) 
VIBR .0, 0.00500 = O(203) TO O(202) 
VIBR .0, 0.00500 = O(204) TO O(103) 
VIBR .0, 0.00500 = O(204) TO C(105) 
VIBR .0, 0.00500 = O(204) TO F(106) 
VIBR .0, 0.00500 = O(204) TO O(102) 
VIBR .0, 0.00500 = O(204) TO O(104) 
VIBR .0, 0.00500 = O(204) TO O(202) 
VIBR .0, 0.00500 = O(204) TO O(203) 
VIBR .0, 0.00500 = C(205) TO O(103) 
VIBR .0, 0.00500 = C(205) TO C(105) 
VIBR .0, 0.00500 = C(205) TO F(106) 
VIBR .0, 0.00500 = C(205) TO O(102) 
VIBR .0, 0.00500 = C(205) TO O(104) 
VIBR .0, 0.00500 = C(205) TO O(202) 
VIBR .0, 0.00500 = C(205) TO O(203) 
VIBR .0, 0.00500 = C(205) TO O(204)
VIBR .0, 0.00500 = S(201) TO O(103) 
VIBR .0, 0.00500 = S(101) TO O(103) 
VIBR .0, 0.00500 = S(101) TO S(201) 
VIBR .0, 0.00500 = F(106) TO S(101) 
VIBR .0, 0.00500 = O(102) TO S(101) 
VIBR .0, 0.00500 = O(102) TO F(106) 
VIBR .0, 0.00500 = S(201) TO S(101) 
VIBR .0, 0.00500 = S(201) TO F(106) 
VIBR .0, 0.00500 = S(201) TO O(102) 
VIBR .0, 0.00500 = S(101) TO S(201) 
VIBR .0, 0.00200 = C(205) TO F(206) 
VIBR .0, 0.00200 = C(205) TO F(207) 
VIBR .0, 0.00200 = C(205) TO F(208) 
VIBR .0, 0.00500 = S(201) TO S(101) 
VIBR .0, 0.00500 = F(108) TO S(101) 
VIBR .0, 0.00500 = F(108) TO S(201) 
VIBR .0, 0.00500 = F(107) TO S(101) 
VIBR .0, 0.00500 = F(107) TO S(201) 
VIBR .0, 0.00500 = F(107) TO F(108) 
VIBR .0, 0.00500 = F(206) TO S(101) 
VIBR .0, 0.00500 = F(206) TO S(201) 
VIBR .0, 0.00500 = F(206) TO F(108) 
VIBR .0, 0.00500 = F(206) TO F(107) 
VIBR .0, 0.00500 = F(207) TO S(101) 
VIBR .0, 0.00500 = F(207) TO S(201) 
VIBR .0, 0.00500 = F(207) TO F(108) 
VIBR .0, 0.00500 = F(207) TO F(107) 
VIBR .0, 0.00500 = F(207) TO F(206) 
VIBR .0, 0.00500 = F(208) TO S(101) 
VIBR .0, 0.00500 = F(208) TO S(201) 
VIBR .0, 0.00500 = F(208) TO F(108) 
VIBR .0, 0.00500 = F(208) TO F(107) 
VIBR .0, 0.00500 = F(208) TO F(206) 
VIBR .0, 0.00500 = F(208) TO F(207) 
VIBR .0, 0.00500 = O(103) TO C(205) 
VIBR .0, 0.00500 = C(105) TO C(205) 
VIBR .0, 0.00500 = F(106) TO C(205) 
VIBR .0, 0.00500 = C(105) TO C(205) 
VIBR .0, 0.00500 = C(105) TO F(106) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
END
;