An extremely rare example of asymmetric tetranuclear core {M(4)(mu(3)-X)(2)(mu-X)(4)} in a novel alkoxo-bridged heterometallic Cr/Cd complex.
Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Dyakonenko, Viktoriya V.; Shishkin, Oleg V.; Boca, Roman; Jezierska, Julia; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1734–1739; doi:10.1039/b916568a

data_7024406
_publ_section_title
;
 An extremely rare example of asymmetric tetranuclear core
 {M(4)(mu(3)-X)(2)(mu-X)(4)} in a novel alkoxo-bridged heterometallic
 Cr/Cd complex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1734
_journal_page_last               1739
_journal_paper_doi               10.1039/b916568a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H52 Cd Cr3 N8 O12 S4, 3(C H4 O)'
_chemical_formula_sum            'C31 H64 Cd Cr3 N8 O15 S4'
_chemical_formula_weight         1185.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.36(2)
_cell_angle_beta                 105.59(2)
_cell_angle_gamma                107.35(3)
_cell_formula_units_Z            2
_cell_length_a                   11.217(2)
_cell_length_b                   11.615(3)
_cell_length_c                   19.886(2)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7457
_cell_measurement_theta_min      2.8398
_cell_volume                     2361.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  Xcalibur"3
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16505
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.7722
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Blessing, R. H. Acta Crystallogr., Sect A 1995, 51, 33-38.'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                6947
_reflns_number_total             10294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916568a.txt
_cod_data_source_block           koko294
_cod_original_cell_volume        2361.2(8)
_cod_database_code               7024406