Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu2+ Two-Leg Ladder Systems
Olivier Mentré; El Mostafa Ketatni; Marie Colmont; Marielle Huvé; Francis Abraham; Vaclav Petricek; Journal of the American Chemical Society 128 (2006) 10857–10867; doi:10.1021/ja0631091

data_4110814
_publ_section_title
;
 Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D
 Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition
 in New Cu2+ Two-Leg Ladder Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10857
_journal_page_last               10867
_journal_paper_doi               10.1021/ja0631091
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Bi Cu2 O6 P0.32 V0.68'
_chemical_formula_weight         472.2
_chemical_name_common            'bismuth copper oxide vanado-phosphate'
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.884(3)
_cell_length_b                   5.237(1)
_cell_length_c                   7.808(2)
_cell_volume                     485.9(2)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3151
_diffrn_reflns_theta_full        15.77
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    24.137
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.231
_exptl_crystal_F_000             827
_refine_diff_density_max         2.10
_refine_diff_density_min         -2.37
_refine_ls_extinction_coef       0.0094(13)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.98
_refine_ls_goodness_of_fit_ref   1.93
_refine_ls_number_parameters     52
_refine_ls_number_reflns         589
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.0411
_refine_ls_shift/su_mean         0.0057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0251
_refine_ls_wR_factor_ref         0.0257
_reflns_number_gt                538
_reflns_number_total             589
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja0631091si20060504_025907.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        486.0541
_cod_original_sg_symbol_Hall     '-P -2zac;-2xn'
_cod_original_formula_sum        'Bi1 Cu2 O6 P0.32 V0.68'
_cod_database_code               4110814