A templating guest sorts out a molecular triangle from a dimer-trimer constitutional dynamic library
Marzio Rancan; Alessandro Dolmella; Roberta Seraglia; Simonetta Orlandi; Silvio Quici; Lidia Armelao; Chem.Commun. 48 (2012) 3115–; doi:10.1039/c2cc30288h

data_7107475
_publ_section_title
;
 A templating guest sorts out a molecular triangle from a dimer-trimer
 constitutional dynamic library
;
_journal_name_full               Chem.Commun.
_journal_page_first              3115
_journal_paper_doi               10.1039/c2cc30288h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C54 H60 Cu3 N4 O12, 3(H2 O)'
_chemical_formula_sum            'C54 H66 Cu3 N4 O15'
_chemical_formula_weight         1201.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-01
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.320(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.2239(10)
_cell_length_b                   23.4053(6)
_cell_length_c                   15.0341(4)
_cell_measurement_reflns_used    20644
_cell_measurement_temperature    300.5
_cell_measurement_theta_max      24.4586
_cell_measurement_theta_min      2.0411
_cell_volume                     11614.7(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300.5
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
1 omega -30.00 8.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- -10.0172 -92.0000 -126.0000 152

2 omega -14.00 57.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- -10.0172 38.0000 -60.0000 284

3 omega -15.00 78.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- 10.0953 38.0000 -180.0000 372

4 omega -19.00 79.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- 10.0953 77.0000 -120.0000 392

5 omega -10.00 69.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- 10.0953 77.0000 0.0000 316

6 omega -63.00 40.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- 10.0953 -77.0000 -120.0000 412

7 omega -50.00 44.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- 10.0953 -77.0000 120.0000 376

8 omega -27.00 55.00 0.2500 30.0000
omega____ theta____ kappa____ phi______ frames
- 10.0953 -97.0000 3.0000 328
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0013166000
_diffrn_orient_matrix_UB_12      0.0096899000
_diffrn_orient_matrix_UB_13      -0.0453889000
_diffrn_orient_matrix_UB_21      -0.0083551000
_diffrn_orient_matrix_UB_22      0.0261943000
_diffrn_orient_matrix_UB_23      0.0100140000
_diffrn_orient_matrix_UB_31      0.0197608000
_diffrn_orient_matrix_UB_32      0.0117333000
_diffrn_orient_matrix_UB_33      0.0152491000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52690
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5000
_exptl_crystal_recrystallization_method CHCl3-TOLUENE
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+8.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                6729
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30288h.txt
_cod_data_source_block           exp_309_abs_s
_cod_database_code               7107475
_chemical_oxdiff_usercomment     '11MR300 d a toluene+cloroformio RT Moly'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77