Symmetric and asymmetric trinuclear cores in novel μ-alkoxo-bridged mixed-metal CuII2ZnII complexes: synthesis from zerovalent copper and zinc oxide, structure and magnetism
Elena A. Vinogradova; Olga Yu. Vassilyeva; Volodymyr N. Kokozay; Philip J. Squattrito; Jan Reedijk; Gerard A. Van Albada; Wolfgang Linert; Satish K. Tiwary; Paul R. Raithby; New J. Chem. 25 (2001) 949–953; doi:10.1039/b101883n

data_7051120
_publ_section_title
;
 Symmetric and asymmetric trinuclear cores in novel \m-alkoxo-bridged
 mixed-metal CuII2ZnII complexes: synthesis from zerovalent copper and
 zinc oxide, structure and magnetism
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              949
_journal_page_last               953
_journal_paper_doi               10.1039/b101883n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C12 H33 Br3 Cu2 N4 O3 Zn'
_chemical_formula_weight         713.60
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.214(3)
_cell_length_b                   10.478(2)
_cell_length_c                   16.526(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2412.4(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3928
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    7.719
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_obs          0.0679
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1966
_refine_ls_wR_factor_obs         0.1665
_reflns_number_observed          2555
_reflns_number_total             3773
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101883n.txt
_cod_data_source_block           lena
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2412.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051120