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_4001236
_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            'O9 Pb2 V3'
_chemical_formula_weight         711.2
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_cell_angle_alpha                91.336
_cell_angle_beta                 119.324
_cell_angle_gamma                90.517
_cell_formula_units_Z            4
_cell_length_a                   7.6002
_cell_length_b                   16.411
_cell_length_c                   6.9815
_cell_volume                     758.787
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10731
_diffrn_reflns_theta_full        37.12
_diffrn_reflns_theta_max         39.53
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    47.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.2235
_exptl_crystal_F_000             1220
_refine_diff_density_max         3.79
_refine_diff_density_min         -2.72
_refine_ls_extinction_coef       0.00455
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.35
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_number_parameters     68
_refine_ls_number_reflns         10732
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0423
_refine_ls_shift/su_mean         0.0103
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                6897
_reflns_number_total             10732
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm800924j_si_003.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_cell_volume        758.7875
_cod_original_sg_symbol_Hall     C1
_cod_original_sg_symbol_H-M      C1
_cod_database_code               4001236