Investigation of the Vanadyl Bond Ordering and Analysis of the Spin Exchange Interactions in Pb2V3O9and Pb2As2VO9
Mentré, O.; Koo, H.-J.; Whangbo, M.-H.; Chemistry of Materials 20 (2008) 6929–; doi:10.1021/cm800924j

data_4001237
_publ_section_title
;
 Investigation of the Vanadyl Bond Ordering and Analysis of the Spin
 Exchange Interactions in Pb2V3O9and Pb2As2VO9
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6929
_journal_paper_doi               10.1021/cm800924j
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'As2 O9 Pb2 V'
_chemical_formula_weight         759.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.070(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5647(17)
_cell_length_b                   16.473(4)
_cell_length_c                   6.9557(16)
_cell_volume                     750.1(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4517
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    54.781
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    6.720
_exptl_crystal_F_000             1299
_refine_diff_density_max         2.55
_refine_diff_density_min         -1.78
_refine_ls_extinction_coef       0.0152(11)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.98
_refine_ls_goodness_of_fit_ref   3.15
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1368
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0071
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1008
_reflns_number_total             1368
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm800924j_si_004.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'As2 O9 Pb2 V1'
_cod_database_code               4001237