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_7018159
_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         'C14 H38 Cl2 Cu3 N4 O13'
_chemical_formula_sum            'C14 H38 Cl2 Cu3 N4 O13'
_chemical_formula_weight         732
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2011-06-22T10:38:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.3715(4)
_cell_angle_beta                 77.1573(4)
_cell_angle_gamma                81.5438(4)
_cell_formula_units_Z            2
_cell_length_a                   10.74990(10)
_cell_length_b                   11.08700(10)
_cell_length_c                   11.71350(10)
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     1325.54(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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      0.746248E-1
_diffrn_orient_matrix_UB_12      -0.198294E-1
_diffrn_orient_matrix_UB_13      0.41045E-1
_diffrn_orient_matrix_UB_21      -0.516045E-1
_diffrn_orient_matrix_UB_22      0.391625E-1
_diffrn_orient_matrix_UB_23      0.678396E-1
_diffrn_orient_matrix_UB_31      -0.31256E-1
_diffrn_orient_matrix_UB_32      -0.815551E-1
_diffrn_orient_matrix_UB_33      0.402834E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            66974
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS-2008/1. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+3.9209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                4397
_reflns_number_total             4652
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt11628f.txt
_cod_data_source_block           import_Cu3ap4ClO4_1
_cod_database_code               7018159