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_4342831
_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            'C34 H52 Cu4 N4 O23'
_chemical_formula_weight         1138.95
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_length_c                   23.5210(13)
_cell_measurement_temperature    150(2)
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_cell_volume                     9357.4(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9487
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0943
_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^)+(0.0408P)^2^+77.1693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5696
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4342831--4342832.cif.'
_cod_database_code               4342831
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