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_7042584
_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 zinc (II) 
ions as result of the chelating by the mesoxalato ligands which may 
yield Lambda or Delta configuration. In this compound all the Zn(II)
ions have the Lambda configuration and this gives rise to a P chiral 
network.
;
_chemical_formula_sum            'C114 H96 Br2 Cu6 O41 P4 Zn2'
_chemical_formula_weight         2917.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record
;
2017-02-14 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.118(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5123(5)
_cell_length_b                   18.1004(6)
_cell_length_c                   18.1084(5)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      61.7566
_cell_measurement_theta_min      3.4450
_cell_volume                     5736.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21167
_diffrn_reflns_theta_full        61.85
_diffrn_reflns_theta_max         61.85
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.1609
_exptl_crystal_size_mid          0.0847
_exptl_crystal_size_min          0.0688
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         14217
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+3.6893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                11555
_reflns_number_total             14217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00594f2.cif
_cod_data_source_block           ull2374
_cod_depositor_comments
'Adding full bibliography for 7042584--7042586.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7042584