Double level selection in a constitutional dynamic library of coordination driven supramolecular polygons.
Rancan, Marzio; Tessarolo, Jacopo; Casarin, Maurizio; Zanonato, Pier Luigi; Quici, Silvio; Armelao, Lidia; Inorganic chemistry 53 (2014) 7276–7287; doi:10.1021/ic500573e

data_4340375
_publ_section_title
;
 Double level selection in a constitutional dynamic library of
 coordination driven supramolecular polygons.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7276
_journal_page_last               7287
_journal_paper_doi               10.1021/ic500573e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C52 H52 Cu3 N2 O12), 5(C H Cl3)'
_chemical_formula_sum            'C109 H109 Cl15 Cu6 N4 O24'
_chemical_formula_weight         2771.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                75.7831(18)
_cell_angle_beta                 79.9734(18)
_cell_angle_gamma                89.9734(17)
_cell_formula_units_Z            2
_cell_length_a                   16.0718(3)
_cell_length_b                   17.1376(4)
_cell_length_c                   23.9629(5)
_cell_measurement_reflns_used    8791
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      20.7707
_cell_measurement_theta_min      2.2488
_cell_volume                     6294.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298(1)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9196
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0131452000
_diffrn_orient_matrix_UB_12      -0.0248044000
_diffrn_orient_matrix_UB_13      -0.0193560000
_diffrn_orient_matrix_UB_21      0.0388843000
_diffrn_orient_matrix_UB_22      0.0228096000
_diffrn_orient_matrix_UB_23      -0.0101468000
_diffrn_orient_matrix_UB_31      0.0181048000
_diffrn_orient_matrix_UB_32      -0.0262872000
_diffrn_orient_matrix_UB_33      0.0220414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25797
_diffrn_reflns_theta_full        20.77
_diffrn_reflns_theta_max         20.77
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
_exptl_crystal_recrystallization_method CHCl3/decane
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         12047
_refine_ls_number_restraints     1254
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+18.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                10763
_reflns_number_total             12047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500573e_si_002.cif
_cod_data_source_block           Cu3Pyr
_cod_depositor_comments
'Adding full bibliography for 4340369--4340375.cif.'
_cod_database_code               4340375