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_4314169
_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         '[Cu2(t2-m-X)(NPP)(OH)](ClO4).H2O'
_chemical_formula_sum            'C26 H43 Cl Cu2 N7 O12 P'
_chemical_formula_weight         839.17
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.994(5)
_cell_length_b                   14.192(3)
_cell_length_c                   20.833(4)
_cell_measurement_temperature    123(2)
_cell_volume                     6798(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi-scans
_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  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62384
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9582
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.4384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5819
_reflns_number_total             9582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0342595si20030624_124447_1.cif
_cod_data_source_block           ff1pbcn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4314169