Mn(4)-hinged bithiacalix[4]arenes accommodating fullerenes.
Bi, Yanfeng; Liao, Wuping; Wang, Xiaofei; Wang, Xinwu; Zhang, Hongjie; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1849–1851; doi:10.1039/c0dt00913j

data_7014505
_publ_section_title
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 Mn(4)-hinged bithiacalix[4]arenes accommodating fullerenes.
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_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1849
_journal_page_last               1851
_journal_paper_doi               10.1039/c0dt00913j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C192 H112 Mn8 O16 S16, C70'
_chemical_formula_sum            'C262 H112 Mn8 O16 S16'
_chemical_formula_weight         4468.00
_chemical_name_common            '(Mn4(C48H28O4S4)2)2 (C70)'
_chemical_name_systematic        ?
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 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            8
_cell_length_a                   57.682(2)
_cell_length_b                   30.0183(12)
_cell_length_c                   30.7680(13)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.17
_cell_volume                     53275(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1514
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            94251
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         23419
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0877
_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^)+(0.1392P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                13728
_reflns_number_total             23419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00913J.TXT
_cod_data_source_block           compound_775186
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7014505