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_7013502
_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            'C41 H77 Cu4 N8 O35.5 P2'
_chemical_formula_weight         1565.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.871(3)
_cell_length_b                   22.146(4)
_cell_length_c                   19.937(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6566(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58321
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Plate
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Blue
_exptl_crystal_F_000             3030
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.213
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                3705
_reflns_number_total             7205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309275e.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_sg_symbol_H-M      Pnna
_cod_original_formula_sum        'C41 H77 Cu4 N8 O35.50 P2'
_cod_database_code               7013502