Two MnII2LnIII4 (Ln = Gd, Eu) hexanuclear compounds of p-tert-butylsulfinylcalix[4]arene
Bi, Yanfeng; Wang, Xiu-Teng; Wang, Bing-Wu; Liao, Wuping; Wang, Xiaofei; Zhang, Hongjie; Gao, Song; Li, Deqian; Dalton Transactions  (2009) 2250–2254; doi:10.1039/b817515b

data_7000809
_publ_section_title
;
 Two MnII2LnIII4 (Ln = Gd, Eu) hexanuclear compounds of
 p-tert-butylsulfinylcalix[4]arene
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2250
_journal_page_last               2254
_journal_paper_doi               10.1039/b817515b
_journal_year                    2009
_chemical_formula_moiety         Gd4Mn2(C40H44O8S4)4(H2O)2
_chemical_formula_sum            'C160 H176 Gd4 Mn2 O34 S16'
_chemical_formula_weight         3894.85
_chemical_name_common            Gd4Mn2(C40H44O8S4)4(H2O)2
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            4
_cell_length_a                   19.7575(6)
_cell_length_b                   19.7575(6)
_cell_length_c                   65.511(3)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.37
_cell_volume                     25572.8(16)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      184(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            124362
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7880
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         14640
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0759P)^2^+13.0252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                11870
_reflns_number_total             14640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817515b.txt
_cod_data_source_block           compound_1_squeeze
_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      I41/a
_cod_database_code               7000809