Hydrophobic-exterior layer structures and magnetic properties of trinuclear copper complexes with chiral amino alcoholate ligands
Maclaren, Jana K.; Sanchiz, Joaquín; Gili, Pedro; Janiak, Christoph; New Journal of Chemistry 36 (2012) 1596–; doi:10.1039/c2nj40063d

data_7052909
_publ_section_title
;
 Hydrophobic-exterior layer structures and magnetic properties of
 trinuclear copper complexes with chiral amino alcoholate ligands
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1596
_journal_paper_doi               10.1039/c2nj40063d
_journal_volume                  36
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C28 H74 Cl8 Cu6 N6 O8'
_chemical_formula_sum            'C28 H74 Cl8 Cu6 N6 O8'
_chemical_formula_weight         1287.77
_chemical_name_systematic
;
Bis[bis(\m-(R)-2-amino-butan-1-olato-\kN,O:O)-dibromido-dicopper(II)]-
bis[((R)-2-amino-butan-1-ol-\kN,O)-dibromido-ethanol-copper(II)]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3649(3)
_cell_length_b                   12.7064(3)
_cell_length_c                   19.3781(5)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      18.636
_cell_measurement_theta_min      2.64
_cell_volume                     2550.13(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w scans and/or \f scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45441
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nedle
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     811
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+7.7871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4315
_reflns_number_total             6422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40063d.txt
_cod_data_source_block           f1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7052909