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_4347003
_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            'C16 H32 Cl6 Cu3 O4'
_chemical_formula_weight         691.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-02 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 91.499(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.376(2)
_cell_length_b                   11.0267(19)
_cell_length_c                   9.7439(18)
_cell_measurement_reflns_used    7299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.57
_cell_volume                     1221.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle (Huebschle, 2014)'
_computing_publication_material  'Ortep 3v2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'BRUKER PHOTON100 CMOS Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9655
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.970
_diffrn_reflns_theta_max         24.970
_diffrn_reflns_theta_min         3.583
_diffrn_source                   'ImuS microfocus source'
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
_exptl_crystal_size_max          2.458
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.252
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+35.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                1822
_reflns_number_total             2237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02576_si_003.cif
_cod_data_source_block           schin15057-1
_cod_original_cell_volume        1221.8(4)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4347003
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.046
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              23010
_shelx_hkl_checksum              62495