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_4340369
_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         'C54 H60 Cu3 N4 O12'
_chemical_formula_sum            'C54 H60 Cu3 N4 O12'
_chemical_formula_weight         1147.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 93.368(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0239(5)
_cell_length_b                   18.7309(8)
_cell_length_c                   27.4524(9)
_cell_measurement_reflns_used    13957
_cell_measurement_temperature    299(1)
_cell_volume                     6685.4(4)
_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_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      299(1)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9925
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0238270000
_diffrn_orient_matrix_UB_12      -0.0182102000
_diffrn_orient_matrix_UB_13      0.0202856000
_diffrn_orient_matrix_UB_21      -0.0370034000
_diffrn_orient_matrix_UB_22      0.0143730000
_diffrn_orient_matrix_UB_23      0.0152255000
_diffrn_orient_matrix_UB_31      -0.0322795000
_diffrn_orient_matrix_UB_32      -0.0299555000
_diffrn_orient_matrix_UB_33      -0.0050202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40088
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68372
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_recrystallization_method CHCl3/EtOH
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     1074
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+6.7325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                7739
_reflns_number_total             9535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500573e_si_002.cif
_cod_data_source_block           Cu3hmt_EtOH
_cod_depositor_comments
'Adding full bibliography for 4340369--4340375.cif.'
_cod_original_cell_volume        6685.4(5)
_cod_database_code               4340369