Metallacrown-based compartments: selective encapsulation of three isonicotinate anions in non-centrosymmetric solids.
Mezei, Gellert; Kampf, Jeff W; Pan, Shilie; Poeppelmeier, Kenneth R; Watkins, Byron; Pecoraro, Vincent L; Chemical communications (Cambridge, England)  (2007) 1148–1150; doi:10.1039/b614024f

data_7101766
_publ_section_title
;
 Metallacrown-based compartments: selective encapsulation of three
 isonicotinate anions in non-centrosymmetric solids.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1148
_journal_page_last               1150
_journal_paper_doi               10.1039/b614024f
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C114 H118 Cu10 Gd2 N25 O32, N O3, 18(H2 O)'
_chemical_formula_sum            'C114 H154 Cu10 Gd2 N26 O53'
_chemical_formula_weight         3686.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                88.247(3)
_cell_angle_beta                 65.510(3)
_cell_angle_gamma                73.213(3)
_cell_formula_units_Z            1
_cell_length_a                   15.4229(8)
_cell_length_b                   15.6844(8)
_cell_length_c                   16.8056(9)
_cell_measurement_reflns_used    9165
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.68
_cell_volume                     3523.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            146480
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.6095
_exptl_absorpt_correction_T_min  0.3030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. Acta Cryst. (1995) A51 33-38.
Sheldrick, G. SADABS (Version 2.10) Bruker/Siemens area
detector absorption and other corrections, University of
Gottingen, Germany 2003.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1846
_refine_ls_number_reflns         34804
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0259P)^2^+4.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                33284
_reflns_number_total             34804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614024f.txt
_cod_data_source_block           {Gd[Cu(L-pheHA)]5}2(isonicotinate)(NO3)2(H2O)19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7101766