CrIII-CrIII Interactions in Two Alkoxo-Bridged Heterometallic Zn2Cr2 Complexes Self-Assembled from Zinc Oxide, Reinecke's Salt, and Diethanolamine
Valentyna V. Semenaka; Oksana V. Nesterova; Volodymyr N. Kokozay; Viktoriya V. Dyakonenko; Roman I. Zubatyuk; Oleg V. Shishkin; Roman Boča; Julia Jezierska; Andrew Ozarowski; Inorganic Chemistry 49 (2010) 5460–5471; doi:10.1021/ic1000123

data_4315734
_publ_section_title
;
 CrIII-CrIII Interactions in Two Alkoxo-Bridged Heterometallic Zn2Cr2
 Complexes Self-Assembled from Zinc Oxide, Reinecke's Salt, and
 Diethanolamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5460
_journal_page_last               5471
_journal_paper_doi               10.1021/ic1000123
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H38 Cr2 N8 O8 S4 Zn2, 4(C2 H6 O S)'
_chemical_formula_sum            'C28 H62 Cr2 N8 O12 S8 Zn2'
_chemical_formula_weight         1194.08
_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                93.36(3)
_cell_angle_beta                 94.28(4)
_cell_angle_gamma                108.77(4)
_cell_formula_units_Z            1
_cell_length_a                   9.782(5)
_cell_length_b                   11.095(4)
_cell_length_c                   12.188(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1244.1(10)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12557
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Blessing, R. H. Acta Crystallogr., Sect A 1995, 51, 33-38.'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                4948
_reflns_number_total             7118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1000123_si_002_1.cif
_cod_data_source_block           koko117
_cod_original_cell_volume        1244.2(9)
_cod_database_code               4315734