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_7206071
_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         'C10 H8 Br4 Cu N2'
_chemical_formula_sum            'C10 H8 Br4 Cu N2'
_chemical_formula_weight         539.33
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.6948(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.058180(52)
_cell_length_b                   13.94699(17)
_cell_length_c                   12.42233(17)
_cell_measurement_temperature    400
_cell_volume                     703.045(16)
_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      400
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.999370
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            241
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    7.801
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             502
_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        0.01
_pd_meas_2theta_range_max        40.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        3800
_pd_meas_scan_method             step
_pd_prep_temperature             400
_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        0.0614
_pd_proc_ls_prof_wR_expected     0.0308
_pd_proc_ls_prof_wR_factor       0.0633
_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   2.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    39
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_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            1_afterheating.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7206071