A Unique Mn2Gd2 Tetranuclear Compound of p-tert-Butylthiacalix[4]arene
Yanfeng Bi; Yanling Li; Wuping Liao; Hongjie Zhang; Deqian Li; Inorganic Chemistry 47 (2008) 9733–9735; doi:10.1021/ic801086n

data_4306160
_publ_section_title
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A Unique Mn2Gd2 Tetranuclear Compound of p-tert-Butylthiacalix[4]arene
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9733
_journal_page_last               9735
_journal_paper_doi               10.1021/ic801086n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
{Mn2[Gd(CH3OH)2]2(OH)(C40H44S4O4)2}(OH)(CH3OH)10.04(H2O)1.39
_chemical_formula_sum            'C94.04 H148.94 Gd2 Mn2 O25.43 S8'
_chemical_formula_weight         2367.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.543(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.358(5)
_cell_length_b                   14.627(5)
_cell_length_c                   45.311(5)
_cell_measurement_reflns_used    6551
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8721
_cell_measurement_theta_min      2.3127
_cell_volume                     23281(9)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            77489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9781
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.160
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         20527
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0796P)^2^+198.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                16584
_reflns_number_total             20527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801086n_si_002.cif
_cod_data_source_block           s136m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_database_code               4306160