Macrocyclic Copper(II) and Zinc(II) Complexes Incorporating Phosphate Esters
Fiona H. Fry; Paul Jensen; Christopher M. Kepert; Leone Spiccia; Inorganic Chemistry 42 (2003) 5637–5644; doi:10.1021/ic026091d

data_4314122
_publ_contact_author
; 
Dr Leone Spiccia 
School of Chemistry 
P.O. Box 23 
Monash University 
Clayton, Vic. 3800 
AUSTRALIA 
;
_publ_contact_author_email       ' leone.spiccia@sci.monash.edu.au '
_publ_contact_author_fax         ' +61 3 9905 4597 '
_publ_section_title
;
 Macrocyclic Copper(II) and Zinc(II) Complexes Incorporating Phosphate
 Esters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5637
_journal_page_last               5644
_journal_paper_doi               10.1021/ic026091d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C39 H74 Cl2 Cu3 N9 O16.5 P2'
_chemical_formula_weight         1256.56
_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'
_cell_angle_alpha                98.636(1)
_cell_angle_beta                 99.546(1)
_cell_angle_gamma                101.1733(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8053(2)
_cell_length_b                   12.9068(2)
_cell_length_c                   22.1132(3)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    123
_cell_volume                     2658.98(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      123
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_detector       'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12379
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1308.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.193
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0402
_reflns_number_observed          9559
_reflns_number_total             12379
_reflns_observed_criterion       3.00
_cod_data_source_file            ic026091dsi20030612_085525_1.cif
_cod_data_source_block           '[Cu3(Me3tacn)3(Ph-PO3)2](ClO4)2.1/2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 147 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        'C39 H74 Cl2 Cu3 N9 O16.50 P2 '
_cod_database_code               4314122