An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs~2~O~7~ and BaCuAs~2~O~7~
Kovač, Sabina; Karanović, Ljiljana; Dordević, Tamara; Acta Crystallographica Section C 71 (2015) 330–337; doi:10.1107/S2053229615005616

data_2019918
_publ_section_title
;
 An investigation of polyhedral deformation in two mixed-metal
 diarsenates: SrZnAs~2~O~7~ and BaCuAs~2~O~7~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              330
_journal_page_last               337
_journal_paper_doi               10.1107/S2053229615005616
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Ba Cu As2 O7'
_chemical_formula_moiety         'Ba Cu As2 O7'
_chemical_formula_sum            'As2 Ba Cu O7'
_chemical_formula_weight         462.72
_chemical_name_systematic
;
Barium copper diarsenic heptaoxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7343(11)
_cell_length_b                   8.4722(17)
_cell_length_c                   13.071(3)
_cell_measurement_temperature    298(2)
_cell_volume                     634.9(2)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2002)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski <i>et al</i>., 2003)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2000)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al</i>., 1999)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4991
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    19.844
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    4.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.279
_refine_diff_density_min         -0.719
_refine_ls_extinction_coef       0.0029(2)
_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   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+6.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1232
_reflns_number_total             1298
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3577sup1.cif
_cod_data_source_block           BaCuAs2O7
_cod_database_code               2019918
_cod_database_fobs_code          2019918
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.672
_shelx_hkl_checksum              84005
_shelx_res_checksum              58248
_shelxl_version_number           .2013