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_4314124
_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_moiety         Cu(TACN)2(BNPP)2
_chemical_formula_sum            'C36 H46 Cu N10 O16 P2'
_chemical_formula_weight         1000.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.600(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7105(5)
_cell_length_b                   12.8627(3)
_cell_length_c                   14.0079(3)
_cell_measurement_reflns_used    29663
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.5
_cell_volume                     4266.76(16)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29663
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   Face-indexed
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0148P)^2^+7.8332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4830
_reflns_number_total             5994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026091dsi20030612_085525_3.cif
_cod_data_source_block           '[Cu(tacn)2](BNPP)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               4314124