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_7028235
_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         '(Cu1 Cl1 C6 O11 H4, Co1 N6 H18)'
_chemical_formula_sum            'C6 H22 Cl Co Cu N6 O11'
_chemical_formula_weight         512.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.457(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2165(13)
_cell_length_b                   9.0119(10)
_cell_length_c                   14.5162(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.005
_cell_measurement_theta_min      2.661
_cell_volume                     1728.4(3)
_computing_cell_refinement       'X-area (STOE)'
_computing_data_collection       'X-area (STOE)'
_computing_data_reduction        'X-area (STOE)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Sir2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'one-circle diffractometer '
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24359
_diffrn_reflns_theta_full        25.224
_diffrn_reflns_theta_max         26.005
_diffrn_reflns_theta_min         2.661
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.008639
_refine_ls_shift/su_mean         0.000856
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 16.0 20.0 8.09 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0633
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0603
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2363
_reflns_number_total             3278
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c3dt51838h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C6 H22 Cl1 Co1 Cu1 N6 O11'
_cod_database_code               7028235