The coordination chemistry of tartronic acid with copper: magnetic studies of a quasi-equilateral tricopper triangle.
Pascu, Gabriel; Deville, Claire; Clifford, Sarah E.; Guenée, Laure; Besnard, Céline; Krämer, Karl W; Liu, Shi-Xia; Decurtins, Silvio; Tuna, Floriana; McInnes, Eric J. L.; Winpenny, Richard E. P.; Williams, Alan F.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 656–662; doi:10.1039/c3dt51838h

data_7028237
_publ_section_title
;
 The coordination chemistry of tartronic acid with copper: magnetic
 studies of a quasi-equilateral tricopper triangle.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              656
_journal_page_last               662
_journal_paper_doi               10.1039/c3dt51838h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C9 H4 Cu3 O19 Rb3, H2 O'
_chemical_formula_sum            'C9 H6 Cu3 O20 Rb3'
_chemical_formula_weight         881.17
_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                74.196(4)
_cell_angle_beta                 88.056(3)
_cell_angle_gamma                69.815(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5543(3)
_cell_length_b                   11.2377(4)
_cell_length_c                   12.8604(5)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.1781
_cell_measurement_theta_min      3.5768
_cell_volume                     1114.02(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12132
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.34
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    12.155
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.5870
_exptl_crystal_size_mid          0.2741
_exptl_crystal_size_min          0.0328
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+7.6352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                4007
_reflns_number_total             4363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51838h.txt
_cod_data_source_block           3
_cod_original_cell_volume        1114.02(7)
_cod_database_code               7028237