Fragmentation of an Infinite ZnO2 Square Plane into Discrete [ZnO2]2- Linear Units in the Oxyselenide Ba2ZnO2Ag2Se2
Sebastian J. C. Herkelrath; Ian Saratovsky; Joke Hadermann; Simon J. Clarke; Journal of the American Chemical Society 130 (2008) 14426–14427; doi:10.1021/ja8063414

data_4108614
_publ_contact_author_address
;
Department of Chemistry 
University of Oxford 
Inorganic Chemistry Laboratory
South Parks Road
Oxford OX1 3QR, UK
;
_publ_contact_author_email       simon.clarke@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272695'
_publ_contact_author_name        'Dr Simon J Clarke'
_publ_contact_author_phone       '+44 1865 272690'
_publ_section_title
;
 Fragmentation of an Infinite ZnO2 Square Plane into Discrete [ZnO2]2-
 Linear Units in the Oxyselenide Ba2ZnO2Ag2Se2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14426
_journal_page_last               14427
_journal_paper_doi               10.1021/ja8063414
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'Ag2 Ba2 O2 Se2 Zn0.955'
_chemical_formula_sum            'Ag2 Ba2 O2 Se2 Zn0.955'
_chemical_formula_weight         742.90
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2849(4)
_cell_length_b                   4.2849(4)
_cell_length_c                   19.8793(19)
_cell_measurement_reflns_used    606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     364.99(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius Kappa'
_diffrn_measurement_method       CCCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            380
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         5.67
_exptl_absorpt_coefficient_mu    28.885
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.760
_exptl_crystal_description       block
_exptl_crystal_F_000             637.4
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.001
_refine_ls_extinction_coef       0.0015(3)
_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_ref   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                139
_reflns_number_total             158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8063414_si_001_2.cif
_cod_data_source_block           1a
_cod_database_code               4108614