Syntheses, Crystal Structures, Magnetic Properties, and EPR Spectra of Tetranuclear Copper(II) Complexes Featuring Pairs of "Roof-Shaped" Cu2X2 Dimers with Hydroxide, Methoxide, and Azide Bridges
Bim Graham; Milton T. W. Hearn; Peter C. Junk; Christopher M. Kepert; Frank E. Mabbs; Boujemaa Moubaraki; Keith S. Murray; Leone Spiccia; Inorganic Chemistry 40 (2001) 1536–1543; doi:10.1021/ic000991h

data_4319470
_publ_section_title
;
 Syntheses, Crystal Structures, Magnetic Properties, and EPR Spectra of
 Tetranuclear Copper(II) Complexes Featuring Pairs of "Roof-Shaped" Cu2X2
 Dimers with Hydroxide, Methoxide, and Azide Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1536
_journal_page_last               1543
_journal_paper_doi               10.1021/ic000991h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C19.33 H36.83 Cl2.5 Cu2 N6 O12.33'
_chemical_formula_weight         766.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Sep  9 11:47:58 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89.978(2)
_cell_angle_beta                 82.038(2)
_cell_angle_gamma                65.095(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2985(4)
_cell_length_b                   12.1182(4)
_cell_length_c                   13.9705(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1562.87(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
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_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6971
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
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_exptl_crystal_description       unknown
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_exptl_crystal_size_mid          0.000
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0820
_refine_ls_shift/esd_max         0.0636
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0971
_reflns_number_observed          5622
_reflns_number_total             6971
_reflns_observed_criterion       3.00
_cod_data_source_file            ic000991h_2.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 84 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C19.33 H36.83 Cl2.50 Cu2 N6 O12.33 '
_cod_database_code               4319470