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_7042585
_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 manganese (II) 
ions as result of the chelating by the mesoxalato ligands which may 
yield Lambda or Delta configuration. In this compound all the Mn(II)
ions have the Lambda configuraion and this gives rise to a P chiral 
network.
;
_chemical_formula_sum            'C57 H47 Br Cu3 Mn O20 P2'
_chemical_formula_weight         1439.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.21700(10)
_cell_length_b                   17.98310(10)
_cell_length_c                   19.64020(10)
_cell_measurement_reflns_used    34986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0003
_cell_measurement_theta_min      3.3294
_cell_volume                     5727.71(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51667
_diffrn_reflns_theta_full        76.19
_diffrn_reflns_theta_max         76.19
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2904
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.081(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0584P)^2^+2.5542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                11337
_reflns_number_total             11671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00594f2.cif
_cod_data_source_block           ull2214
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__audit_creation_method' replaced with
'_audit_creation_method'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7042584--7042586.cif.
;
_cod_database_code               7042585