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_7111939
_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         'C42 H48 Cu3 N12 O4, 6(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C48 H52 Cu3 F18 N12 O24 S6'
_chemical_formula_weight         1906.09
_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                111.257(3)
_cell_angle_beta                 105.181(3)
_cell_angle_gamma                103.697(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4851(4)
_cell_length_b                   12.9394(3)
_cell_length_c                   13.0853(5)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    175
_cell_measurement_theta_max      29.0780
_cell_measurement_theta_min      1.8120
_cell_volume                     1767.31(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details
;
  1 omega   22.00   50.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -99.0000   60.0000 28

  2 omega  -25.00    7.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -99.0000   60.0000 32

  3 omega   41.00   86.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000   90.0000 45

  4 omega  -56.00   37.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -19.0000   60.0000 93

  5 omega   -3.00   85.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892   38.0000 -120.0000 88

  6 omega   52.00   86.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000   30.0000 34

  7 omega  -11.00   23.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000   60.0000 34

  8 omega  -21.00    5.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000 -120.0000 26

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0596868000
_diffrn_orient_matrix_UB_12      -0.0345785000
_diffrn_orient_matrix_UB_13      -0.0412366000
_diffrn_orient_matrix_UB_21      0.0060138000
_diffrn_orient_matrix_UB_22      0.0354817000
_diffrn_orient_matrix_UB_23      -0.0301835000
_diffrn_orient_matrix_UB_31      0.0203007000
_diffrn_orient_matrix_UB_32      -0.0393669000
_diffrn_orient_matrix_UB_33      -0.0368328000
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15005
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_min         1.809
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83328
_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            blue
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             961
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0008202
_refine_ls_shift/su_mean         0.0000219
_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: 
 9.15 -4.17 6.63 0.473 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0494
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6523
_reflns_number_total             8031
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.84
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0494
_oxford_refine_ls_scale          1.857(3)
_oxford_reflns_number_all        8031
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c3cc49673b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Iterative' changed to
'iterative' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7111939
_cell_oxdiff_length_a            12.4851(4)
_cell_oxdiff_length_b            12.9394(3)
_cell_oxdiff_length_c            13.0853(5)
_cell_oxdiff_angle_alpha         111.257(3)
_cell_oxdiff_angle_beta          105.181(3)
_cell_oxdiff_angle_gamma         103.697(3)
_cell_oxdiff_volume              1767.31(10)
_montpellier_reflns_maxres       1.00
_montpellier_reflns_completeness_maxres 88.00
_montpellier_reflns_redundancy_maxres 1.63
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE O   (   2,X'S) H   (  22,X'S) H   (  25,X'S) 
RIDE C   (   4,X'S) H   (  14,X'S) 
RIDE C   (   8,X'S) H   (   5,X'S) 
RIDE C   (  10,X'S) H   (  13,X'S) H   (  18,X'S) 
RIDE C   (  12,X'S) H   (  12,X'S) 
RIDE O   (  15,X'S) H   (  16,X'S) H   (  19,X'S) 
RIDE C   (  18,X'S) H   (  33,X'S) H   (  34,X'S) H   (  37,X'S) 
RIDE C   (  19,X'S) H   (   3,X'S) 
RIDE C   (  20,X'S) H   (   4,X'S) 
RIDE C   (  21,X'S) H   (   2,X'S) 
RIDE C   (  22,X'S) H   (   8,X'S) 
RIDE C   (  23,X'S) H   (  15,X'S) 
RIDE C   (  24,X'S) H   (  17,X'S) 
RIDE C   (  25,X'S) H   (   1,X'S) H   (   6,X'S) 
RIDE C   (  27,X'S) H   (   9,X'S) 
RIDE C   (  29,X'S) H   (  10,X'S) 
RIDE C   (  30,X'S) H   (  11,X'S) 
RIDE C   (  31,X'S) H   (  21,X'S) 
RIDE O   (  56,X'S) H   (  31,X'S) H   (  32,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                                                                             
;