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_4314123
_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            'C24 H57 Cl2 N6 O17 P Zn2'
_chemical_formula_weight         934.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.0072(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6248(2)
_cell_length_b                   11.6002(2)
_cell_length_c                   25.9681(4)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    123
_cell_volume                     4014.47(11)
_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       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9565
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       'triangular pyramidal'
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.906
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6841
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0410
_reflns_number_observed          6841
_reflns_number_total             9565
_reflns_observed_criterion       3.00
_cod_data_source_file            ic026091dsi20030612_085525_2.cif
_cod_data_source_block           '[Zn2(Me3tacn)2(H2O)4(Ph-PO3)](ClO4)2.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 99 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4014.5(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H57 Cl2 N6 O17 P Zn2 '
_cod_database_code               4314123