Encapsulation of a guest molecule in a strained form: An extended 36-membered dodecanuclear manganese metallamacrocycle that accommodates a cyclooctane in the S4 symmetry conformation
Myoung Soo Lah.; Rohith P. John; Kyungjin Lee.; Dohyun Moon.; Jaejoon Park.; Chemical Communications  (2006) –; doi:10.1039/b607675k

data_7101376
_publ_section_title
;
Encapsulation of a guest molecule in a strained form:
An extended 36-membered dodecanuclear manganese metallamacrocycle that
accommodates a cyclooctane in the S4 symmetry conformation
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b607675k
_journal_year                    2006
_chemical_formula_sum            'C182 H238 Mn12 N24 O51'
_chemical_formula_weight         4237.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.0406(3)
_cell_length_b                   27.0406(3)
_cell_length_c                   18.7658(3)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.33
_cell_volume                     13721.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Protenum2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.1a, ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         'Bending Magnet (PAL)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54175
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 scale pack'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4394
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7500
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1059P)^2^+22.5871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                6793
_reflns_number_total             7500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607675k.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      P4(2)/n
_cod_database_code               7101376