Synthesis, crystal structures and magnetic properties of bis(μ-dialkoxo)-bridged linear trinuclear copper(ii) complexes with aminoalcohol ligands: a theoretical/experimental magneto-structural study.
Seppälä, Petri; Colacio, Enrique; Mota, Antonio J.; Sillanpää, Reijo; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2648–2658; doi:10.1039/c2dt11628f

data_7018161
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of
 bis(\m-dialkoxo)-bridged linear trinuclear copper(ii) complexes with
 aminoalcohol ligands: a theoretical/experimental magneto-structural
 study.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2648
_journal_page_last               2658
_journal_paper_doi               10.1039/c2dt11628f
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H32 Br2 Cu3 N4 O4'
_chemical_formula_sum            'C12 H32 Br2 Cu3 N4 O4'
_chemical_formula_weight         646.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-06-22T10:29:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.750(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3652(5)
_cell_length_b                   9.4753(6)
_cell_length_c                   12.1199(7)
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     1012.23(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.322951E-1
_diffrn_orient_matrix_UB_12      -0.19387E-2
_diffrn_orient_matrix_UB_13      0.875136E-1
_diffrn_orient_matrix_UB_21      0.105178
_diffrn_orient_matrix_UB_22      -0.262938E-1
_diffrn_orient_matrix_UB_23      0.43516E-2
_diffrn_orient_matrix_UB_31      0.27675E-1
_diffrn_orient_matrix_UB_32      0.102191
_diffrn_orient_matrix_UB_33      0.27799E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4974
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.094
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS-2008/1. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.141
_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     131
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+2.8566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1899
_reflns_number_total             2431
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt11628f.txt
_cod_data_source_block           import_Cu3ap4Br2_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7018161