Sorptive Reconstruction of the CuAlCl4 Framework upon Reversible Ethylene Binding
Roger M. Sullivan; Haiming Liu; D. Steve Smith; Jonathan C. Hanson; Derek Osterhout; Michael Ciraolo; Clare P. Grey; James D. Martin; Journal of the American Chemical Society 125 (2003) 11065–11079; doi:10.1021/ja036172o

data_4114140
_publ_section_title
;
 Sorptive Reconstruction of the CuAlCl4 Framework upon Reversible Ethylene
 Binding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11065
_journal_page_last               11079
_journal_paper_doi               10.1021/ja036172o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C4 H8 Cu Al Cl4 '
_chemical_formula_sum            'C4 H8 Al Cl4 Cu'
_chemical_formula_weight         288.44
_chemical_name_systematic        ?
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.190(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1274(5)
_cell_length_b                   12.5090(12)
_cell_length_c                   11.997(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    143
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      14.50
_cell_volume                     1069.4(3)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      143
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1872
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    3.06
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             572.09
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         .57
_refine_diff_density_min         -.45
_refine_ls_abs_structure_Flack   .087(48)
_refine_ls_extinction_coef       119(194)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1355
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_wR_factor_all         .040
_refine_ls_wR_factor_obs         .040
_reflns_number_observed          1355
_reflns_number_total             1872
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja036172osi20030515_025930.cif
_cod_data_source_block           ?
_cod_original_cell_volume        1069.3(3)
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C4 H8 Cu Al Cl4 '
_cod_database_code               4114140