Different structural destinations: comparing reactions of [CuBr2(3-Brpy)2] crystals with HBr and HCl gas
Mínguez Espallargas, Guillermo; Florence, Alastair J.; van de Streek, Jacco; Brammer, Lee; CrystEngComm 13 (2011) 4400–; doi:10.1039/c1ce05222e

data_7206074
_publ_section_title
;
 Different structural destinations: comparing reactions of
 [CuBr2(3-Brpy)2] crystals with HBr and HCl gas
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4400
_journal_paper_doi               10.1039/c1ce05222e
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C5 H5 Br N), Br4 Cu'
_chemical_formula_sum            'C10 H10 Br6 Cu N2'
_chemical_formula_weight         701.15
_chemical_name_systematic        ?
_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                89.77059(71)
_cell_angle_beta                 89.47647(62)
_cell_angle_gamma                79.11889(68)
_cell_formula_units_Z            2
_cell_length_a                   6.585083(72)
_cell_length_b                   8.604378(94)
_cell_length_c                   16.26256(17)
_cell_measurement_temperature    298
_cell_volume                     904.839(17)
_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_detector                 '1D linear PSD'
_diffrn_detector_type            'Bruker Vantec, microgap linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            951
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker-AXS D8'
_exptl_absorpt_coefficient_mu    17.135
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             646
_pd_char_colour                  green
_pd_char_particle_morphology     'visual estimate, prisms'
_pd_instr_location
'Solid-State Research Group, University of Strathclyde, Glasgow, U.K.'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        75.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        4235
_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 applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;   
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.0331
_pd_proc_ls_prof_wR_expected     0.0125
_pd_proc_ls_prof_wR_factor       0.0412
_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   3.292
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    72
_refine_ls_number_parameters     49
_refine_ls_number_restraints     4
_refine_ls_shift/su_max          0.005
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            2_structure-determination.cif
_cod_data_source_block           2
_cod_original_cell_volume        904.838(17)
_cod_database_code               7206074