Effect of the apical ligand on the geometry and magnetic properties of copper(ii)/mesoxalate trinuclear units.
Gil-Hernández, B; Calahorro, A. J.; Gili, P.; Sanchiz, J.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5260–5268; doi:10.1039/c7dt00594f

data_7042586
_publ_section_title
;
 Effect of the apical ligand on the geometry and magnetic properties of
 copper(ii)/mesoxalate trinuclear units.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5260
_journal_page_last               5268
_journal_paper_doi               10.1039/c7dt00594f
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration
;
The chirality arises from the octahedral geometry of the cobalt(II) 
ions as result of the chelating by the mesoxalato ligands which may 
yield Lambda or Delta configuration. In this compound all the Co(II)
ions have the Delta configuration and this gives rise to a M chiral 
network.
;
_chemical_formula_sum            'C57 H43 Br Co Cu3 O18 P2'
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_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8265
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.2296
_exptl_crystal_size_mid          0.1983
_exptl_crystal_size_min          0.0920
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     93
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+1.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                885
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ull2359_sq
_cod_depositor_comments
'Adding full bibliography for 7042584--7042586.cif.'
_cod_original_cell_volume        5752.8(7)
_cod_database_code               7042586
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_shelx_res_checksum              93507
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