Metal-Metal Communication in Copper(II) Complexes of Cyclotetraphosphazene Ligands
Eric W. Ainscough; Andrew M. Brodie; Ross J. Davidson; Boujemaa Moubaraki; Keith S. Murray; Carl A. Otter; Mark R. Waterland; Inorganic Chemistry 47 (2008) 9182–9192; doi:10.1021/ic8008706

data_4305943
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, 
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.M.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Eric w. Ainscough, Andrew M. Brodie, Ross J. Davidson, 
 Boujemaa Moubaraki, Keith S. Murray, Carl A. Otter and Mark R. Waterland
;
_publ_section_title
;
Metal-Metal Communication in Copper(II) Complexes of
Cyclotetraphosphazene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9182
_journal_page_last               9192
_journal_paper_doi               10.1021/ic8008706
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C60 H66 Cl2 Cu2 F12 N18 O8 P6'
_chemical_formula_weight         1779.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.172(2)
_cell_angle_beta                 108.032(2)
_cell_angle_gamma                110.8230(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3206(2)
_cell_length_b                   14.3026(3)
_cell_length_c                   14.6652(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1951.91(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      87(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26561
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.866548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst. 1995, A51, 33'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             906
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+4.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                6095
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008706_si_002_1.cif
_cod_data_source_block           c541a
_cod_original_cell_volume        1951.91(9)
_cod_database_code               4305943