Copper Chloride Catalysis: Do μ4-Oxido Copper Clusters Play a Significant Role?
Becker, Sabine; Dürr, Maximilian; Miska, Andreas; Becker, Jonathan; Gawlig, Christopher; Behrens, Ulrich; Ivanović-Burmazović, Ivana; Schindler, Siegfried; Inorganic chemistry 55 (2016) 3759–3766; doi:10.1021/acs.inorgchem.5b02576

data_4347002
_publ_section_title
;
 Copper Chloride Catalysis: Do \m4-Oxido Copper Clusters Play a
 Significant Role?
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3759
_journal_page_last               3766
_journal_paper_doi               10.1021/acs.inorgchem.5b02576
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C20 H48 Cl6 Cu4 N8 O9'
_chemical_formula_weight         1011.52
_chemical_name_common            '[Cu4OCl6(THF)(urea)3]*3THF*1urea'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 74.98(3)
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_cell_length_a                   9.924(2)
_cell_length_b                   13.194(3)
_cell_length_c                   15.652(3)
_cell_measurement_reflns_used    1074
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      1.00
_cell_volume                     1908.1(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43156
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.026
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_diffrn_reflns_theta_min         2.373
_diffrn_source                   'Bruker Nonius FR591 rotating anode'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5246
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_exptl_absorpt_process_details
; 
 Platon MULABS semi-empirical method using multiple scanned reflections 
  
;
_exptl_crystal_colour            yellow-green
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_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.050
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6726
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4938
_reflns_number_total             6726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02576_si_006.cif
_cod_data_source_block           schindler14016
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4347002
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              37741
_shelx_hkl_checksum              82722