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_4343370
_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            'C40 H56 Al Cu2 N2 O'
_chemical_formula_weight         734.93
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.429(5)
_cell_angle_beta                 101.279(6)
_cell_angle_gamma                98.430(5)
_cell_formula_units_Z            2
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_cell_length_c                   15.6383(10)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.1230
_cell_volume                     1927.1(2)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
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_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_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13114
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.40
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_refine_diff_density_max         0.595
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5563
_reflns_number_total             7571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00990_si_003.cif
_cod_data_source_block           lb-130703
_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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 4343367--4343370.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343370