Single-Step Preparation of the Mixed BaII-NbV Oxides from a Heteropolynuclear Oxalate Complex
Marijana Jurić; Jasminka Popović; Ana Šantić; Krešimir Molčanov; Nevenka Brničević; Pavica Planinić; Inorganic Chemistry 52 (2013) 1832–1842; doi:10.1021/ic301888p

data_4333801
_publ_contact_author_address
;
 Ru\/der Bo\<skovi\'c Institute
 Bijeni\<cka cesta 54
 10000 Zagreb
 Croatia
;
_publ_contact_author_email       Marijana.Juric@irb.hr
_publ_contact_author_fax         '+385 1 468 00 98'
_publ_contact_author_name        'Juri\'c , Marijana'
_publ_contact_author_phone       '+385 1 456 11 89'
_publ_section_title
;
 Single-Step Preparation of the Mixed BaII-NbV Oxides from a
 Heteropolynuclear Oxalate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1832
_journal_page_last               1842
_journal_paper_doi               10.1021/ic301888p
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C8 H13 Ba2 Nb O23'
_chemical_formula_weight         844.74
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-11-30T10:42:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5679(6)
_cell_length_b                   11.6568(4)
_cell_length_c                   10.5831(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2043.90(13)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Xcalibur 2'
_diffrn_measurement_method
;
CCD detector
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10385
_diffrn_reflns_theta_full        32.64
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    4.477
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.742
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                2907
_reflns_number_total             3554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301888p_si_003.cif
_cod_data_source_block           new
_cod_database_code               4333801