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_4315735
_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, 2(C2 H3 N)'
_chemical_formula_sum            'C24 H44 Cr2 N10 O8 S4 Zn2'
_chemical_formula_weight         963.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-09-11T00:05:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.346(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8241(2)
_cell_length_b                   18.1965(4)
_cell_length_c                   11.8072(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2014.71(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19793
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.88
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.035
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                3433
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1000123_si_002_2.cif
_cod_data_source_block           shelxl2
_cod_original_cell_volume        2014.71(8)
_cod_database_code               4315735