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_4114139
_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_structural     (C2H4)CuAlCl4
_chemical_formula_sum            'C2 H4 Al Cl4 Cu'
_chemical_formula_weight         260.37
_chemical_name_common            beta-et-1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3060(15)
_cell_length_b                   16.133(3)
_cell_length_c                   7.0940(14)
_cell_measurement_temperature    293(2)
_cell_volume                     836.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Mar345 Image Plate'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'si 111 double'
_diffrn_radiation_source         'synchrotron nsls x7b'
_diffrn_radiation_wavelength     0.93760
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            564
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    3.897
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .8
_exptl_crystal_size_min          .8
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.0042(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.486
_refine_ls_goodness_of_fit_obs   1.482
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         564
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.484
_refine_ls_restrained_S_obs      1.481
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         -0.144
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1421
_refine_ls_wR_factor_obs         0.1414
_reflns_number_observed          562
_reflns_number_total             564
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja036172osi20030515_025858.cif
_cod_data_source_block           biglt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114139