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_7111938
_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         'C76 H68 N20 Pb2, 4(C F3 O3 S1)'
_chemical_formula_sum            'C80 H68 F12 N20 O12 Pb2 S4'
_chemical_formula_weight         2272.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 98.953(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4956(5)
_cell_length_b                   11.8708(3)
_cell_length_c                   31.4169(10)
_cell_measurement_reflns_used    7771
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.8330
_cell_measurement_theta_min      2.0330
_cell_volume                     8655.8(4)
_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 0.859
_diffrn_measurement_details
;
  1 omega  -14.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6454   19.0000 -150.0000 96

  2 omega  -49.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6454  -19.0000    0.0000 89

  3 omega  -25.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4267  -99.0000 -180.0000 29

  4 omega  -43.00    7.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4267   77.0000  150.0000 50

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0138745000
_diffrn_orient_matrix_UB_12      -0.0315222000
_diffrn_orient_matrix_UB_13      0.0178215000
_diffrn_orient_matrix_UB_21      0.0182606000
_diffrn_orient_matrix_UB_22      -0.0249719000
_diffrn_orient_matrix_UB_23      -0.0133240000
_diffrn_orient_matrix_UB_31      0.0202090000
_diffrn_orient_matrix_UB_32      0.0442072000
_diffrn_orient_matrix_UB_33      0.0051829000
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            25217
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60340
_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    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0024532
_refine_ls_shift/su_mean         0.0000313
_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: 
 18.3 9.89 12.5 9.29 0.559 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0512
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0394
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                8239
_reflns_number_total             10192
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0331
_oxford_refine_ls_scale          0.7360(8)
_oxford_reflns_number_all        10192
_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      'I 2/c '
_cod_database_code               7111938
_cell_oxdiff_length_a            23.4906(7)
_cell_oxdiff_length_b            11.8687(3)
_cell_oxdiff_length_c            31.4291(11)
_cell_oxdiff_angle_alpha         90.004(2)
_cell_oxdiff_angle_beta          98.952(3)
_cell_oxdiff_angle_gamma         90.000(2)
_cell_oxdiff_volume              8655.8(4)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 86.14
_montpellier_reflns_redundancy_maxres 2.43
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   (  27,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  11,X'S) H   (  26,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,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) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;