Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule Binding and the Competitive Binding of CO and Ethylene
Michael D. Capracotta; Roger M. Sullivan; James D. Martin; Journal of the American Chemical Society 128 (2006) 13463–13473; doi:10.1021/ja063172q

data_4110963
_publ_contact_author_address
;Department of Chemistry
North Carolina State University
Box 8204
Raleigh, NC 27695-8204
;
_publ_contact_author_email       jdmartin@ncsu.edu
_publ_contact_author_fax         (919)515-5079
_publ_contact_author_name        'James D. Martin'
_publ_contact_author_phone       (919)515-3402
_publ_section_title
;
 Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule
 Binding and the Competitive Binding of CO and Ethylene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13463
_journal_page_last               13473
_journal_paper_doi               10.1021/ja063172q
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C Al Cl4 Cu O'
_chemical_formula_sum            'C Al Cl4 Cu O'
_chemical_formula_weight         260.33
_chemical_melting_point          326
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.798(2)
_cell_angle_beta                 69.646(2)
_cell_angle_gamma                85.723(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8752(3)
_cell_length_b                   7.0092(3)
_cell_length_c                   8.7362(3)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2938
_cell_measurement_theta_min      2.5062
_cell_volume                     390.53(3)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex 2'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'a mixture of phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2369
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  0.0438
_exptl_absorpt_correction_T_min  0.0115
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_F_000             248
_exptl_crystal_size_max          10.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          2.0
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.1033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1878
_reflns_number_total             2369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063172qsi20060505_064817.cif
_cod_data_source_block           (CO)CuAlCl4
_cod_database_code               4110963