Reversible Extrusion and Uptake of HCl Molecules by Crystalline Solids Involving Coordination Bond Cleavage and Formation
Guillermo Mínguez Espallargas; Lee Brammer; Jacco van de Streek; Kenneth Shankland; Alastair J. Florence; Harry Adams; Journal of the American Chemical Society 128 (2006) 9584–9585; doi:10.1021/ja0625733

data_4110762
_publ_contact_author_address
; 
     Dept. of Chemistry
     University of Sheffield
     Sheffield, S3 7HF 
     UK

;
_publ_contact_author_email       lee.brammer@sheffield.ac.uk
_publ_contact_author_fax         '+44 114 222 9346'
_publ_contact_author_name        'Lee Brammer'
_publ_contact_author_phone       '+44 141 222 9536'
_publ_section_title
;
 Reversible Extrusion and Uptake of HCl Molecules by Crystalline Solids
 Involving Coordination Bond Cleavage and Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9584
_journal_page_last               9585
_journal_paper_doi               10.1021/ja0625733
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '2(C5 H5 Cl N), Cl4 Cu '
_chemical_formula_sum            'C10 H10 Cl6 Cu N2'
_chemical_formula_weight         434.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.6898(14)
_cell_angle_beta                 79.7745(16)
_cell_angle_gamma                69.3487(15)
_cell_formula_units_Z            2
_cell_length_a                   7.30931(17)
_cell_length_b                   7.77643(18)
_cell_length_c                   15.49792(37)
_cell_measurement_temperature    298
_cell_volume                     807.99(3)
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  'Topas (Coelho, 2003)'
_computing_structure_solution    'DASH (David et al., 2001)'
_diffrn_ambient_temperature      298
_diffrn_radiation_monochromator  'primary focussing, Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.174644
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1072
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    11.051
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             430.0
_pd_char_colour                  yellow
_pd_char_particle_morphology     'visual estimate, prisms'
_pd_instr_location
'Station 2.3, Synchrotron Radiation Source, Daresbury, U.K.'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        5600
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
; 
A spherical harmonics-based preferred orientation correction 
was not applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;   
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.03686
_pd_proc_ls_prof_wR_expected     0.03328
_pd_proc_ls_prof_wR_factor       0.03698
_pd_spec_mounting                '0.7 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    87
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja0625733si20060413_052816.cif
_cod_data_source_block           1c
_cod_original_cell_volume        807.995(34)
_cod_original_formula_sum        'C10 H10 Cl6 Cu N2 '
_cod_database_code               4110762