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_4110764
_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 Br N), Cl4 Cu'
_chemical_formula_sum            'C10 H10 Br2 Cl4 Cu N2'
_chemical_formula_weight         523.36
_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                82.064(4)
_cell_angle_beta                 78.890(4)
_cell_angle_gamma                67.093(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5702(5)
_cell_length_b                   7.8282(6)
_cell_length_c                   15.5620(11)
_cell_measurement_reflns_used    3468
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.96
_cell_volume                     831.54(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART KAPPA APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23552
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.747
_exptl_absorpt_correction_T_max  0.6495
_exptl_absorpt_correction_T_min  0.3184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2919
_reflns_number_total             5018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0625733si20060413_052843.cif
_cod_data_source_block           ilb808m
_cod_original_cell_volume        831.54(10)
_cod_database_code               4110764