#------------------------------------------------------------------------------
#$Date: 2018-07-19 04:00:47 +0300 (Thu, 19 Jul 2018) $
#$Revision: 209123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/12/4001236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001236
loop_
_publ_author_name
'Mentré, O.'
'Koo, H.-J.'
'Whangbo, M.-H.'
_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/(σ²(F)+0.0001F²)
_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>3σ(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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Pb1a Pb -0.0018(6) -0.1230(3) 0.2251(8) Uani 0.0207(5) 2 1 d
Pb1b Pb 0.0011(6) 0.1239(3) -0.2234(8) Uani 0.0169(5) 2 1 d
Pb2a Pb 0.0106(6) 0.4544(3) 0.2513(8) Uani 0.0249(5) 2 1 d
Pb2b Pb -0.0105(6) -0.4522(3) -0.2460(8) Uani 0.0213(5) 2 1 d
V1a V 0.0136(8) 0.6622(4) 0.2623(9) Uani 0.0084(9) 2 1 d
V1b V -0.0093(8) -0.6587(4) -0.2546(9) Uiso 0.0085(8) 2 1 d
V2a V -0.0054(8) 0.0805(4) 0.2593(9) Uiso 0.0098(8) 2 1 d
V2b V 0.0065(8) -0.0807(4) -0.2568(9) Uiso 0.0074(8) 2 1 d
V3a V 0.2804(7) 0.2447(4) 0.5337(8) Uiso 0.0102(5) 2 1 d
V3b V 0.7813(7) 0.2558(4) 0.0313(8) Uiso 0.0127(5) 2 1 d
O1a O -0.503329 0.214079 -0.252545 Uani 0.0119 2 1 d
O1b O 0.503329 -0.214079 0.252545 Uani 0.0119 2 1 d
O2a O 0.124326 0.144121 0.494855 Uani 0.0148 2 1 d
O2b O -0.124326 -0.144121 -0.494855 Uani 0.0148 2 1 d
O3a O -0.161044 0.13631 0.01877 Uani 0.0125 2 1 d
O3b O 0.161044 -0.13631 -0.01877 Uani 0.0125 2 1 d
O4a O 0.151634 0.732932 0.211497 Uani 0.0142 2 1 d
O4b O -0.151634 -0.732932 -0.211497 Uani 0.0142 2 1 d
O5a O -0.179249 0.710788 0.275675 Uani 0.0162 2 1 d
O5b O 0.179249 -0.710788 -0.275675 Uani 0.0162 2 1 d
O6a O -0.15821 0.014847 0.290365 Uani 0.0169 2 1 d
O6b O 0.15821 -0.014847 -0.290365 Uani 0.0169 2 1 d
O7a O 0.157477 0.023928 0.221679 Uani 0.0197 2 1 d
O7b O -0.157477 -0.023928 -0.221679 Uani 0.0197 2 1 d
O8a O -0.083081 0.589611 0.045329 Uani 0.0139 2 1 d
O8b O 0.083081 -0.589611 -0.045329 Uani 0.0139 2 1 d
O9a O 0.148136 0.608711 0.492022 Uani 0.0185 2 1 d
O9b O -0.148136 -0.608711 -0.492022 Uani 0.0185 2 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
V 0.301 0.529 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4' 10.2971
6.8657 7.3511 0.4385 2.0703 26.893801 2.0571 102.477997 1.2199
Pb -3.394 10.111 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
31.061701 0.6902 13.0637 2.3576 18.441999 8.618 5.9696 47.2579 13.4118
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1a O2b 1_556 2.572(6) yes
Pb1a O3b . 2.556(6) yes
Pb1a O4a 1_545 2.665(5) yes
Pb1a O6a . 2.697(6) yes
Pb1a O7a . 2.695(5) yes
Pb1a O8b 2_455 2.839(4) yes
Pb1a O9b 2_556 2.439(4) yes
Pb1b O2a 1_554 2.586(6) yes
Pb1b O3a . 2.539(6) yes
Pb1b O4b 1_565 2.647(5) yes
Pb1b O6b . 2.716(6) yes
Pb1b O7b . 2.702(5) yes
Pb1b O8a 2_545 2.846(4) yes
Pb1b O9a 2_444 2.439(4) yes
Pb2a O1b 2_455 2.765(5) yes
Pb2a O2b 2_556 2.975(5) yes
Pb2a O3b 2_455 2.778(4) yes
Pb2a O6a 2_555 2.582(5) yes
Pb2a O7a 2_455 2.841(5) yes
Pb2a O8a . 2.583(5) yes
Pb2a O8b 1_565 2.484(6) yes
Pb2a O9a . 2.892(5) yes
Pb2a O9b 1_566 2.814(6) yes
Pb2b O1a 2_545 2.731(5) yes
Pb2b O2a 2_444 2.961(4) yes
Pb2b O3a 2_545 2.753(4) yes
Pb2b O6b 2_445 2.582(5) yes
Pb2b O7b 2_545 2.869(5) yes
Pb2b O8a 1_545 2.440(6) yes
Pb2b O8b . 2.599(5) yes
Pb2b O9a 1_544 2.832(6) yes
Pb2b O9b . 2.937(5) yes
V1a O4a . 1.713(7) yes
V1a O5a . 1.716(7) yes
V1a O8a . 1.750(6) yes
V1a O9a . 1.692(6) yes
V1b O4b . 1.748(7) yes
V1b O5b . 1.740(7) yes
V1b O8b . 1.679(6) yes
V1b O9b . 1.703(6) yes
V2a O2a . 1.755(6) yes
V2a O3a . 1.790(6) yes
V2a O6a . 1.670(7) yes
V2a O7a . 1.671(7) yes
V2b O2b . 1.765(6) yes
V2b O3b . 1.776(6) yes
V2b O6b . 1.675(7) yes
V2b O7b . 1.670(7) yes
V3a O1a 1_656 1.682(4) yes
V3a O1b 2_455 2.187(4) yes
V3a O2a . 1.957(6) yes
V3a O2b 2_556 2.008(6) yes
V3a O5a 2_545 2.036(7) yes
V3a O5b 1_566 1.965(7) yes
V3b O1a 1_655 2.188(4) yes
V3b O1b 2_555 1.696(4) yes
V3b O3a 1_655 2.022(6) yes
V3b O3b 2_555 1.959(6) yes
V3b O4a 2_545 1.981(7) yes
V3b O4b 1_665 2.007(7) yes
O1a O2a 1_454 2.7194 yes
O1a O2b 2_455 2.7966 yes
O1a O3a . 2.7075 yes
O1a O3b 2_455 2.8308 yes
O1a O4a 2_445 2.8614 yes
O1a O4b 1_565 2.6794 yes
O1a O5a 2_444 2.8838 yes
O1a O5b 1_465 2.6548 yes
O1b O2a 2_545 2.7966 yes
O1b O2b 1_656 2.7194 yes
O1b O3a 2_545 2.8308 yes
O1b O3b . 2.7075 yes
O1b O4a 1_545 2.6794 yes
O1b O4b 2_555 2.8614 yes
O1b O5a 1_645 2.6548 yes
O1b O5b 2_556 2.8838 yes
O2a O3a . 2.9465 yes
O2a O5a 2_545 2.8378 yes
O2a O5b 1_566 2.7495 yes
O2a O6a . 2.8149 yes
O2a O6b 1_556 2.9895 yes
O2a O7a . 2.8099 yes
O2b O3b . 2.9465 yes
O2b O5a 1_544 2.7495 yes
O2b O5b 2_455 2.8378 yes
O2b O6a 1_554 2.9895 yes
O2b O6b . 2.8149 yes
O2b O7b . 2.8099 yes
O3a O4a 2_445 2.8582 yes
O3a O4b 1_565 2.7322 yes
O3a O6a . 2.776 yes
O3a O7a . 2.8482 yes
O3b O4a 1_545 2.7322 yes
O3b O4b 2_555 2.8582 yes
O3b O6b . 2.776 yes
O3b O7b . 2.8482 yes
O4a O5a . 2.7842 yes
O4a O8a . 2.7982 yes
O4a O9a . 2.8685 yes
O4b O5b . 2.7842 yes
O4b O8b . 2.7982 yes
O4b O9b . 2.8685 yes
O5a O8a . 2.8467 yes
O5a O9a . 2.7912 yes
O5b O8b . 2.8467 yes
O5b O9b . 2.7912 yes
O6a O6b 1_556 2.7895 yes
O6a O7a . 2.6707 yes
O6a O8b 2_455 2.7451 yes
O6a O9a 2_445 2.9139 yes
O6b O7b . 2.6707 yes
O6b O8a 2_545 2.7451 yes
O6b O9b 2_555 2.9139 yes
O7a O7b . 2.9194 yes
O7a O8a 2_545 2.9945 yes
O7a O9b 2_556 2.8783 yes
O7b O8b 2_455 2.9945 yes
O7b O9a 2_444 2.8783 yes
O8a O9a . 2.7365 yes
O8b O9b . 2.7365 yes
