Hydrogen-bond tuning of ferromagnetic interactions: synthesis, structure and magnetic properties of polynuclear copper(II) complexes incorporating p-block oxo-anions.
Doyle, Robert P.; Julve, Miguel; Lloret, Francesc; Nieuwenhuyzen, Mark; Kruger, Paul E.; Dalton transactions (Cambridge, England : 2003)  (2006) 2081–2088; doi:10.1039/b515889c

data_7006953
_publ_section_title
;
 Hydrogen-bond tuning of ferromagnetic interactions: synthesis,
 structure and magnetic properties of polynuclear copper(II) complexes
 incorporating p-block oxo-anions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2081
_journal_page_last               2088
_journal_paper_doi               10.1039/b515889c
_journal_year                    2006
_chemical_formula_sum            'C32 H48 Cu3 N6 O19'
_chemical_formula_weight         1011.38
_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                95.740(10)
_cell_angle_beta                 97.550(10)
_cell_angle_gamma                106.710(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7390(10)
_cell_length_b                   13.4550(10)
_cell_length_c                   18.4430(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.34
_cell_volume                     2037.2(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.3693
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0675P)^2^+3.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                6246
_reflns_number_total             7169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515889c.txt
_cod_data_source_block           1
_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_sg_symbol_H-M      P-1
_cod_database_code               7006953