Synthesis and Characterization of Heterobimetallic Al-O-Cu Complexes toward Models for Heterogeneous Catalysts on Metal Oxide Surfaces.
Li, Bin; Zhang, Chunyan; Yang, Ying; Zhu, Hongping; Roesky, Herbert W.; Inorganic chemistry 54 (2015) 6641–6646; doi:10.1021/acs.inorgchem.5b00990

data_4343367
_publ_section_title
;
 Synthesis and Characterization of Heterobimetallic Al-O-Cu Complexes
 toward Models for Heterogeneous Catalysts on Metal Oxide Surfaces.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6641
_journal_page_last               6646
_journal_paper_doi               10.1021/acs.inorgchem.5b00990
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C107 H148 Al2 Cu8 N4 O4'
_chemical_formula_weight         2116.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.514(3)
_cell_angle_beta                 85.466(3)
_cell_angle_gamma                63.309(3)
_cell_formula_units_Z            2
_cell_length_a                   16.4996(5)
_cell_length_b                   16.7704(6)
_cell_length_c                   22.6852(8)
_cell_measurement_reflns_used    12700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.1660
_cell_measurement_theta_min      3.7420
_cell_volume                     5590.5(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38254
_diffrn_reflns_theta_full        62.15
_diffrn_reflns_theta_max         62.15
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         17349
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0645P)^2^+5.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                14116
_reflns_number_total             17349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00990_si_005.cif
_cod_data_source_block           lb140521d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343367--4343370.cif.
;
_cod_original_cell_volume        5590.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343367