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_4340374
_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         'C18 H20 Cu N O4.33 P0.33, 2(C H Cl3)'
_chemical_formula_sum            'C20 H22 Cl6 Cu N O4.33 P0.33'
_chemical_formula_weight         632.28
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-11
_audit_creation_method
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Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.1525(3)
_cell_length_b                   22.1525(3)
_cell_length_c                   31.1429(6)
_cell_measurement_reflns_used    18741
_cell_measurement_temperature    298.00(14)
_cell_measurement_theta_max      26.7524
_cell_measurement_theta_min      2.2171
_cell_volume                     13235.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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      298.00(14)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9905
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0084280000
_diffrn_orient_matrix_UB_12      0.0085330000
_diffrn_orient_matrix_UB_13      -0.0202354000
_diffrn_orient_matrix_UB_21      0.0009051000
_diffrn_orient_matrix_UB_22      -0.0286799000
_diffrn_orient_matrix_UB_23      -0.0094356000
_diffrn_orient_matrix_UB_31      -0.0359884000
_diffrn_orient_matrix_UB_32      -0.0217157000
_diffrn_orient_matrix_UB_33      0.0045050000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51176
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5754
_exptl_crystal_recrystallization_method CHCl3/Tol
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.997
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1900P)^2^+15.7783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                4370
_reflns_number_total             5794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500573e_si_002.cif
_cod_data_source_block           Cu3PTAO
_cod_depositor_comments
'Adding full bibliography for 4340369--4340375.cif.'
_cod_original_cell_volume        13235.3(3)
_cod_database_code               4340374