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_4347004
_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            'C4 H6 Cl4 Cu2 N2'
_chemical_formula_weight         350.99
_chemical_name_common            'compound 2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-02 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 89.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7990(8)
_cell_length_b                   7.9080(16)
_cell_length_c                   18.075(4)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.00
_cell_volume                     543.0(2)
_computing_cell_refinement
;
 Denzo/Scalepack (HKL Research, Inc., 1997)

;
_computing_data_collection       'Bruker AXS Collect (2009)'
_computing_data_reduction
;
 Denzo/Scalepack (HKL Research, Inc., 1997)

;
_computing_publication_material  'Ortep 3v2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3334
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'Bruker Nonius FR591 rotating anode'
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  0.49496
_exptl_absorpt_correction_T_min  0.11067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Platon MULABS semi-empirical method using multiple scanned reflections

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                969
_reflns_number_total             1213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02576_si_005.cif
_cod_data_source_block           SCHNOV
_cod_original_cell_volume        543.02(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347004
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-4
_shelx_res_checksum              29565
_shelx_hkl_checksum              21447