Direct synthesis of an heterometallic {Mn(II)3Cr(III)4} wheel by decomposition of Reineckes salt.
Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Zybatyuk, Roman I.; Shishkin, Oleg V.; Boca, Roman; Shevchenko, Denys V.; Huang, Ping; Styring, Stenbjörn; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2344–2349; doi:10.1039/b920375c

data_7024706
_publ_section_title
;
 Direct synthesis of an heterometallic {Mn(II)3Cr(III)4} wheel by
 decomposition of Reineckes salt.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2344
_journal_page_last               2349
_journal_paper_doi               10.1039/b920375c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C42 H78 Cr4 Mn3 N12 O18 S6'
_chemical_formula_sum            'C42 H78 Cr4 Mn3 N12 O18 S6'
_chemical_formula_weight         1609.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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_date             2008-09-11T04:31:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.299(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9241(5)
_cell_length_b                   22.2291(4)
_cell_length_c                   17.1570(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7476.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29020
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                4839
_reflns_number_total             8510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920375c.txt
_cod_data_source_block           koko257
_cod_database_code               7024706