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_4343368
_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            'C39 H55 Al Cu2 N2 O'
_chemical_formula_weight         721.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 104.797(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   15.3926(9)
_cell_length_c                   20.5844(13)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.2130
_cell_measurement_theta_min      3.5020
_cell_volume                     3774.4(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13414
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         1.109
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.2104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5233
_reflns_number_total             7384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00990_si_002.cif
_cod_data_source_block           lb-130731
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               4343368