Binuclear Copper(II) Complexes of Xylyl-Bridged Bis(1,4,7-triazacyclononane) Ligands
Fiona H. Fry; Leone Spiccia; Paul Jensen; Boujemaa Moubaraki; Keith S. Murray; Edward R. T. Tiekink; Inorganic Chemistry 42 (2003) 5594–5603; doi:10.1021/ic0342595

data_4314170
_publ_contact_author_address
;
Department of Chemistry, National University of Singapore, Singapore 117543
;
_publ_contact_author_email       ' chmtert@nus.edu.sg '
_publ_contact_author_fax         ' (65) 6779 1691 '
_publ_contact_author_name        ' Dr ERT Tiekink '
_publ_contact_author_phone       ' (65) 6874 2848 '
_publ_section_title
;
 Binuclear Copper(II) Complexes of Xylyl-Bridged
 Bis(1,4,7-triazacyclononane) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5594
_journal_page_last               5603
_journal_paper_doi               10.1021/ic0342595
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C20 H36 Cl4 Cu2 N6 '
_chemical_formula_sum            'C20 H36 Cl4 Cu2 N6'
_chemical_formula_weight         629.45
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.11(2)
_cell_length_b                   30.14(1)
_cell_length_c                   7.28(1)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      13.1
_cell_volume                     2877(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00768
_diffrn_orient_matrix_UB_12      0.03301
_diffrn_orient_matrix_UB_13      0.00001
_diffrn_orient_matrix_UB_21      -0.04350
_diffrn_orient_matrix_UB_22      0.00192
_diffrn_orient_matrix_UB_23      -0.11248
_diffrn_orient_matrix_UB_31      -0.06215
_diffrn_orient_matrix_UB_32      0.00274
_diffrn_orient_matrix_UB_33      0.07873
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3850
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.7
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                1088
_reflns_number_total             3850
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic0342595si20030624_124447_2.cif
_cod_data_source_block           '_[CuCl2L]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2879(5)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C20 H36 Cl4 Cu2 N6 '
_cod_database_code               4314170