En route to coordination chemistry under confined conditions in a porous capsule: Pr3+ with different coordination shells
Müller, Achim; Zhou, Yunshan; Zhang, Lijuan; Bögge, Hartmut; Schmidtmann, Marc; Dressel, Martin; van Slageren, Joris; Chemical Communications  (2004) 2038–2039; doi:10.1039/b407753a

data_7111384
_publ_section_title
;
 En route to coordination chemistry under confined conditions in a porous
 capsule: Pr3+ with different coordination shells
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2038
_journal_page_last               2039
_journal_paper_doi               10.1039/b407753a
_journal_year                    2004
_chemical_formula_sum            'C26 H934 Mo132 N77 O844 Pr7 S30'
_chemical_formula_weight         30448.75
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   32.8976(8)
_cell_length_b                   32.8976(8)
_cell_length_c                   74.076(3)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.53
_cell_volume                     69428(4)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics
'Crystal Impact: DIAMOND; Bruker AXS: SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS SMART'
_diffrn_measurement_method       omega-scan
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            120563
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.8049
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             44454
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1563
_refine_ls_number_reflns         33529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                26361
_reflns_number_total             33529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407753asup1.cif
_cod_data_source_block           neopre
_cod_original_cell_volume        69429(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7111384