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_4347001
_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            'C1.5 H5 Cl2 Cu O1.5'
_chemical_formula_weight         181.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-02 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 93.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.836(4)
_cell_length_b                   3.2840(7)
_cell_length_c                   9.5930(19)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     560.6(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_molecular_graphics    'ShelXle (Huebschle, 2014)'
_computing_publication_material  'Ortep 3v2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1775
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.976
_diffrn_reflns_theta_max         24.976
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'Bruker Nonius FR591 rotating anode'
_exptl_absorpt_coefficient_mu    4.713
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         577
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0178P)^2^+6.4514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                490
_reflns_number_total             577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02576_si_002.cif
_cod_data_source_block           schindler13114
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C1.50 H5 Cl2 Cu O1.50'
_cod_database_code               4347001
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              43108
_shelx_hkl_checksum              6699