Tetranuclear Manganese(II) Complexes of Thiacalixarene Macrocycles with Trigonal Prismatic Six-Coordinate Geometries: Synthesis, Structure, and Magnetic Properties
Cédric Desroches; Guillaume Pilet; Serguei A. Borshch; Stéphane Parola; Dominique Luneau; Inorganic Chemistry 44 (2005) 9112–9120; doi:10.1021/ic050507g

data_4310038
_publ_section_title
;
Tetranuclear Manganese(II) Complexes of Thiacalixarene Macrocycles with
Trigonal Prismatic Six-Coordinate Geometries: Synthesis, Structure, and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9112
_journal_page_last               9120
_journal_paper_doi               10.1021/ic050507g
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         'C80 H80 Mn4 O16 S8'
_chemical_formula_sum            'C80 H80 Mn4 O16 S8'
_chemical_formula_weight         1773.8
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             05-04-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 115.176(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.046(5)
_cell_length_b                   19.536(5)
_cell_length_c                   15.777(5)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     9218(4)
_computing_cell_refinement
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
 COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
 SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16276
_diffrn_reflns_theta_full        26.119
_diffrn_reflns_theta_max         26.652
_diffrn_reflns_theta_min         1.661
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       ' cube '
_exptl_crystal_F_000             3369
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1199
_refine_ls_number_parameters     453
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.3037
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.013331
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 1.97 1.74 1.42
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2110
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.0994
_reflns_limit_h_max              37
_reflns_limit_h_min              -41
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2456
_reflns_number_total             9919
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic050507gsi20050406_124748_2.cif
_cod_data_source_block           CRYSTALS_cif
_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 
;
_cod_original_sg_symbol_H-M      'C 1 2/m 1 '
_cod_database_code               4310038