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_7051119
_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_moiety         'C12 H33 Cl3 Cu2 N4 O3 Zn '
_chemical_formula_sum            'C12 H33 Cl3 Cu2 N4 O3 Zn'
_chemical_formula_weight         580.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Dec 10 16:40:02 1999'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'modified by P. Squattrito 14 Dec. 1999'
_cell_angle_alpha                90
_cell_angle_beta                 112.69(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.004(4)
_cell_length_b                   10.412(4)
_cell_length_c                   16.228(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      16.6
_cell_volume                     2339.0(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;
MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1991)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w--2\q
_diffrn_orient_matrix_UB_11      -0.06346
_diffrn_orient_matrix_UB_12      0.04094
_diffrn_orient_matrix_UB_13      -0.00932
_diffrn_orient_matrix_UB_21      0.03438
_diffrn_orient_matrix_UB_22      0.07109
_diffrn_orient_matrix_UB_23      0.04153
_diffrn_orient_matrix_UB_31      0.00309
_diffrn_orient_matrix_UB_32      0.04995
_diffrn_orient_matrix_UB_33      -0.05147
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4560
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        -1.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 4F~o~^2^/\s^2^(F~o~^2^)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.031
_reflns_number_gt                2378
_reflns_number_total             4122
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b101883n.txt
_cod_data_source_block           LV221
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 58 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2338(1)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C12 H33 Cl3 Cu2 N4 O3 Zn '
_cod_database_code               7051119