New Tetracopper(II) Cubane Cores Driven by a Diamino Alcohol: Self-assembly Synthesis, Structural and Topological Features, and Magnetic and Catalytic Oxidation Properties.
Dias, Sara S. P.; Kirillova, Marina V.; André, Vânia; Kłak, Julia; Kirillov, Alexander M.; Inorganic chemistry 54 (2015) 5204–5212; doi:10.1021/acs.inorgchem.5b00048

data_4342832
_publ_section_title
;
 New Tetracopper(II) Cubane Cores Driven by a Diamino Alcohol:
 Self-assembly Synthesis, Structural and Topological Features, and
 Magnetic and Catalytic Oxidation Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5204
_journal_page_last               5212
_journal_paper_doi               10.1021/acs.inorgchem.5b00048
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H56 Cu4 N4 O23.5'
_chemical_formula_weight         1199.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.959(5)
_cell_angle_beta                 83.915(6)
_cell_angle_gamma                69.114(4)
_cell_formula_units_Z            2
_cell_length_a                   12.838(6)
_cell_length_b                   13.677(4)
_cell_length_c                   15.199(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.26
_cell_volume                     2477.8(15)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER APEX2 (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.044
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1022P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6331
_reflns_number_total             10015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00048_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4342831--4342832.cif.'
_cod_original_formula_sum        'C38 H56 Cu4 N4 O23.50'
_cod_database_code               4342832
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              57390
_shelx_hkl_checksum              13089