Synthesis and structural and magnetic characterisation of tetranuclear Cu(ii) complexes possessing novel [Cu4(�4-PO4)2(�2-CO3)] butterfly cores that exhibit supramolecular isomerismElectronic supplementary information (ESI) available: Figs. S1?3: Selected views of the 3D H-bonded water networks encapsulating 1, 1a and 2 showing oxygen?oxygen close contacts. See http://www.rsc.org/suppdata/dt/b3/b309275e/
Doyle, Robert P.; Kruger, Paul E.; Moubaraki, Boujemaa; Murray, Keith S.; Nieuwenhuyzen, Mark; Dalton Transactions  (2003) 4230–; doi:10.1039/b309275e

data_7013504
_publ_section_title
;
 Synthesis and structural and magnetic characterisation of tetranuclear
 Cu(ii) complexes possessing novel [Cu4(&#xFFFD;4-PO4)2(&#xFFFD;2-CO3)]
 butterfly cores that exhibit supramolecular isomerismElectronic
 supplementary information (ESI) available: Figs. S1?3: Selected views
 of the 3D H-bonded water networks encapsulating 1, 1a and 2 showing
 oxygen?oxygen close contacts. See
 http://www.rsc.org/suppdata/dt/b3/b309275e/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4230
_journal_paper_doi               10.1039/b309275e
_journal_year                    2003
_chemical_formula_sum            'C49 H79 Cu4 N8 O32.5 P2'
_chemical_formula_weight         1616.27
_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                97.999(10)
_cell_angle_beta                 100.838(10)
_cell_angle_gamma                114.495(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4810(17)
_cell_length_b                   14.7144(18)
_cell_length_c                   20.655(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.90
_cell_volume                     3288.8(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+18.2607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                7933
_reflns_number_total             11366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309275e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3288.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H79 Cu4 N8 O32.50 P2'
_cod_database_code               7013504