#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:06:47 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/90/7039092.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_7039092
loop_
_publ_author_name
'Guo, Wenbin'
'Tang, Yingying'
'Zhang, Suyun'
'Chen, Sihuai'
'Xiang, Hongping'
'Xu, Jinqiu'
'Cui, Meiyan'
'Wang, Lin'
'Qiu, Chaoqun'
'He, Zhangzhen'
_publ_section_title
;
 BaCo4(OH)2(H2PO4)(HPO4)2(PO4): Archimedean lattice T11 in distorted
 layers built from Co4O12(OH)4 squares.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8708
_journal_page_last               8711
_journal_paper_doi               10.1039/c6dt01014h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Ba Co4 O18 P4'
_chemical_formula_weight         784.99
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.453(2)
_cell_length_b                   8.3383(9)
_cell_length_c                   9.4995(13)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1438
_cell_volume                     1461.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Mercury2 (1x1 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1916
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    7.640
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    3.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.9200
_exptl_crystal_size_mid          0.2400
_exptl_crystal_size_min          0.1900
_refine_diff_density_max         1.581
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+3.4642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                1483
_reflns_number_total             1750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01014h1.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039092.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7039092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.27186(5) -0.05805(10) 0.37480(10) 0.0125(2) Uani 1 1 d .
Co2 Co 0.12201(5) 0.43935(11) 0.60146(11) 0.0137(2) Uani 1 1 d .
P1 P 0.25187(12) 0.2500 0.1662(3) 0.0108(5) Uani 1 2 d S
P2 P 0.02416(13) 0.7500 0.5209(3) 0.0122(5) Uani 1 2 d S
P3 P 0.42916(12) -0.2500 0.3847(3) 0.0119(5) Uani 1 2 d S
P4 P 0.27156(12) 0.2500 0.5907(3) 0.0110(5) Uani 1 2 d S
O1 O 0.1588(2) 0.0021(5) 0.3960(5) 0.0139(10) Uani 1 1 d .
O2 O 0.0709(3) 0.7500 0.3786(7) 0.0143(15) Uani 1 2 d S
O3 O 0.1761(3) 0.2500 0.2337(7) 0.0139(14) Uani 1 2 d S
O4 O 0.1890(3) 0.2500 0.5642(7) 0.0109(13) Uani 1 2 d S
O5 O 0.2580(4) -0.2500 0.5071(7) 0.0137(14) Uani 1 2 d S
O6 O 0.2787(4) 0.2500 0.7523(7) 0.0159(14) Uani 1 2 d S
O7 O 0.0549(3) 0.2500 0.5273(7) 0.0142(14) Uani 1 2 d S
O8 O 0.2962(2) 0.1002(5) 0.2108(5) 0.0156(10) Uani 1 1 d .
O9 O 0.3894(2) -0.1001(6) 0.3299(6) 0.0172(11) Uani 1 1 d .
O10 O 0.3073(2) 0.1017(5) 0.5235(5) 0.0158(10) Uani 1 1 d .
O11 O 0.0436(2) 0.6024(6) 0.6092(5) 0.0158(10) Uani 1 1 d .
O12 O 0.5104(4) -0.2500 0.3545(8) 0.0191(16) Uani 1 2 d S
O13 O 0.4292(3) -0.2500 0.5522(8) 0.0199(16) Uani 1 2 d S
Ba Ba 0.41838(3) 0.2500 0.37261(7) 0.01552(19) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O10 Co1 O5 97.2(2) . .
O10 Co1 O8 91.99(19) . .
O5 Co1 O8 167.4(2) . .
O10 Co1 O1 95.35(18) . .
O5 Co1 O1 90.2(2) . .
O8 Co1 O1 97.51(18) . .
O10 Co1 O6 168.1(2) . 2_554
O5 Co1 O6 72.7(2) . 2_554
O8 Co1 O6 99.0(2) . 2_554
O1 Co1 O6 78.9(2) . 2_554
O10 Co1 O9 85.64(18) . .
O5 Co1 O9 96.6(2) . .
O8 Co1 O9 75.45(18) . .
O1 Co1 O9 172.93(18) . .
O6 Co1 O9 101.4(2) 2_554 .
O10 Co1 Ba 47.52(13) . .
O5 Co1 Ba 129.13(19) . .
O8 Co1 Ba 53.50(13) . .
O1 Co1 Ba 122.83(12) . .
O6 Co1 Ba 144.10(18) 2_554 .
O9 Co1 Ba 53.44(12) . .
O11 Co2 O4 168.3(2) . .
O11 Co2 O1 96.29(19) . 8_565
O4 Co2 O1 79.9(2) . 8_565
O11 Co2 O7 95.55(19) . .
O4 Co2 O7 73.8(2) . .
O1 Co2 O7 93.0(2) 8_565 .
O11 Co2 O9 89.76(18) . 7_666
O4 Co2 O9 96.5(2) . 7_666
O1 Co2 O9 165.84(18) 8_565 7_666
O7 Co2 O9 99.2(2) . 7_666
O11 Co2 O8 93.59(18) . 7_666
O4 Co2 O8 97.69(19) . 7_666
O1 Co2 O8 94.16(17) 8_565 7_666
O7 Co2 O8 167.71(18) . 7_666
O9 Co2 O8 72.63(17) 7_666 7_666
O11 Co2 Ba 49.70(14) . 2_565
O4 Co2 Ba 141.27(19) . 2_565
O1 Co2 Ba 122.63(13) 8_565 2_565
O7 Co2 Ba 128.94(18) . 2_565
O9 Co2 Ba 53.47(12) 7_666 2_565
O8 Co2 Ba 53.58(12) 7_666 2_565
O5 P1 O3 107.8(4) 2_554 .
O5 P1 O8 109.6(2) 2_554 8_565
O3 P1 O8 111.4(2) . 8_565
O5 P1 O8 109.6(2) 2_554 .
O3 P1 O8 111.4(2) . .
O8 P1 O8 107.2(4) 8_565 .
O5 P1 Ba 129.5(3) 2_554 .
O3 P1 Ba 122.8(3) . .
O8 P1 Ba 53.75(19) 8_565 .
O8 P1 Ba 53.75(19) . .
O7 P2 O11 112.8(2) 5_566 8_575
O7 P2 O11 112.8(2) 5_566 .
O11 P2 O11 106.9(4) 8_575 .
O7 P2 O2 105.2(4) 5_566 .
O11 P2 O2 109.6(2) 8_575 .
O11 P2 O2 109.6(2) . .
O7 P2 Ba 125.0(3) 5_566 2_565
O11 P2 Ba 53.64(19) 8_575 2_565
O11 P2 Ba 53.64(19) . 2_565
O2 P2 Ba 129.8(3) . 2_565
O12 P3 O9 113.8(2) . 8
O12 P3 O9 113.8(2) . .
O9 P3 O9 108.5(4) 8 .
O12 P3 O13 100.8(4) . .
O9 P3 O13 109.8(3) 8 .
O9 P3 O13 109.8(3) . .
O12 P3 Ba 50.2(3) . 5_656
O9 P3 Ba 125.6(2) 8 5_656
O9 P3 Ba 125.6(2) . 5_656
O13 P3 Ba 50.6(2) . 5_656
O10 P4 O10 106.8(4) 8_565 .
O10 P4 O6 112.1(2) 8_565 .
O10 P4 O6 112.1(2) . .
O10 P4 O4 110.8(2) 8_565 .
O10 P4 O4 110.8(2) . .
O6 P4 O4 104.3(4) . .
O10 P4 Ba 53.70(18) 8_565 .
O10 P4 Ba 53.70(18) . .
O6 P4 Ba 122.5(3) . .
O4 P4 Ba 133.2(3) . .
Co2 O1 Co1 116.6(2) 8_565 .
P4 O4 Co2 124.80(19) . .
P4 O4 Co2 124.80(19) . 8_565
Co2 O4 Co2 101.7(3) . 8_565
P1 O5 Co1 128.56(15) 2 8
P1 O5 Co1 128.56(15) 2 .
Co1 O5 Co1 102.6(3) 8 .
P4 O6 Co1 119.6(2) . 7_666
P4 O6 Co1 119.6(2) . 2
Co1 O6 Co1 94.0(3) 7_666 2
P2 O7 Co2 130.89(15) 5_566 .
P2 O7 Co2 130.89(15) 5_566 8_565
Co2 O7 Co2 95.9(3) . 8_565
P1 O8 Co1 126.7(3) . .
P1 O8 Co2 134.5(3) . 7_655
Co1 O8 Co2 96.38(18) . 7_655
P1 O8 Ba 101.6(2) . .
Co1 O8 Ba 92.44(16) . .
Co2 O8 Ba 88.91(14) 7_655 .
P3 O9 Co2 120.0(3) . 7_655
P3 O9 Co1 121.6(3) . .
Co2 O9 Co1 94.09(19) 7_655 .
P3 O9 Ba 131.3(3) . .
Co2 O9 Ba 90.27(15) 7_655 .
Co1 O9 Ba 89.67(15) . .
P4 O10 Co1 132.2(3) . .
P4 O10 Ba 99.9(2) . .
Co1 O10 Ba 99.71(18) . .
P2 O11 Co2 134.4(3) . .
P2 O11 Ba 100.9(2) . 2_565
Co2 O11 Ba 98.51(17) . 2_565
P3 O12 Ba 106.0(4) . 5_656
P3 O13 Ba 104.3(3) . 5_656
O10 Ba O10 52.62(18) . 8_565
O10 Ba O11 115.86(13) . 7_655
O10 Ba O11 144.66(14) 8_565 7_655
O10 Ba O11 144.66(14) . 2_564
O10 Ba O11 115.86(13) 8_565 2_564
O11 Ba O11 50.70(18) 7_655 2_564
O10 Ba O13 125.85(15) . 5_656
O10 Ba O13 125.85(15) 8_565 5_656
O11 Ba O13 88.74(16) 7_655 5_656
O11 Ba O13 88.74(16) 2_564 5_656
O10 Ba O12 82.76(15) . 5_656
O10 Ba O12 82.76(15) 8_565 5_656
O11 Ba O12 131.77(15) 7_655 5_656
O11 Ba O12 131.77(15) 2_564 5_656
O13 Ba O12 48.9(2) 5_656 5_656
O10 Ba O9 60.43(13) . .
O10 Ba O9 111.74(13) 8_565 .
O11 Ba O9 60.55(13) 7_655 .
O11 Ba O9 110.06(14) 2_564 .
O13 Ba O9 101.90(9) 5_656 .
O12 Ba O9 101.62(10) 5_656 .
O10 Ba O9 111.74(13) . 8_565
O10 Ba O9 60.43(13) 8_565 8_565
O11 Ba O9 110.06(14) 7_655 8_565
O11 Ba O9 60.55(13) 2_564 8_565
O13 Ba O9 101.90(9) 5_656 8_565
O12 Ba O9 101.62(10) 5_656 8_565
O9 Ba O9 154.12(19) . 8_565
O10 Ba O8 61.74(14) . .
O10 Ba O8 84.00(13) 8_565 .
O11 Ba O8 63.85(13) 7_655 .
O11 Ba O8 85.16(13) 2_564 .
O13 Ba O8 148.67(12) 5_656 .
O12 Ba O8 142.79(13) 5_656 .
O9 Ba O8 52.48(13) . .
O9 Ba O8 101.68(13) 8_565 .
O10 Ba O8 84.00(13) . 8_565
O10 Ba O8 61.74(13) 8_565 8_565
O11 Ba O8 85.16(13) 7_655 8_565
O11 Ba O8 63.85(12) 2_564 8_565
O13 Ba O8 148.67(12) 5_656 8_565
O12 Ba O8 142.79(13) 5_656 8_565
O9 Ba O8 101.68(13) . 8_565
O9 Ba O8 52.48(13) 8_565 8_565
O8 Ba O8 49.21(17) . 8_565
O10 Ba P4 26.41(9) . .
O10 Ba P4 26.41(9) 8_565 .
O11 Ba P4 136.24(10) 7_655 .
O11 Ba P4 136.24(10) 2_564 .
O13 Ba P4 128.34(15) 5_656 .
O12 Ba P4 79.46(14) 5_656 .
O9 Ba P4 86.59(9) . .
O9 Ba P4 86.59(9) 8_565 .
O8 Ba P4 73.40(10) . .
O8 Ba P4 73.40(10) 8_565 .
O10 Ba P2 135.38(10) . 2_564
O10 Ba P2 135.38(10) 8_565 2_564
O11 Ba P2 25.42(9) 7_655 2_564
O11 Ba P2 25.42(9) 2_564 2_564
O13 Ba P2 86.64(15) 5_656 2_564
O12 Ba P2 135.52(14) 5_656 2_564
O9 Ba P2 85.69(10) . 2_564
O9 Ba P2 85.69(10) 8_565 2_564
O8 Ba P2 74.88(10) . 2_564
O8 Ba P2 74.88(10) 8_565 2_564
P4 Ba P2 145.02(6) . 2_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.048(5) .
Co1 O5 2.051(4) .
Co1 O8 2.090(5) .
Co1 O1 2.156(4) .
Co1 O6 2.188(5) 2_554
Co1 O9 2.239(5) .
Co1 Ba 3.7293(10) .
Co2 O11 1.986(5) .
Co2 O4 2.037(4) .
Co2 O1 2.124(5) 8_565
Co2 O7 2.126(4) .
Co2 O9 2.205(5) 7_666
Co2 O8 2.270(5) 7_666
Co2 Ba 3.7283(11) 2_565
P1 O5 1.522(7) 2_554
P1 O3 1.538(6) .
P1 O8 1.553(5) 8_565
P1 O8 1.553(5) .
P1 Ba 3.645(2) .
P2 O7 1.530(7) 5_566
P2 O11 1.533(5) 8_575
P2 O11 1.533(5) .
P2 O2 1.604(7) .
P2 Ba 3.505(3) 2_565
P3 O12 1.527(7) .
P3 O9 1.539(5) 8
P3 O9 1.539(5) .
P3 O13 1.591(8) .
P3 Ba 3.637(2) 5_656
P4 O10 1.540(5) 8_565
P4 O10 1.540(5) .
P4 O6 1.540(7) .
P4 O4 1.544(6) .
P4 Ba 3.411(2) .
O1 Co2 2.124(5) 8_565
O4 Co2 2.037(4) 8_565
O5 P1 1.522(7) 2
O5 Co1 2.051(4) 8
O6 Co1 2.188(5) 7_666
O6 Co1 2.188(5) 2
O7 P2 1.530(7) 5_566
O7 Co2 2.126(4) 8_565
O8 Co2 2.270(4) 7_655
O8 Ba 3.001(5) .
O9 Co2 2.205(5) 7_655
O9 Ba 2.996(5) .
O10 Ba 2.790(5) .
O11 Ba 2.875(5) 2_565
O12 Ba 2.907(7) 5_656
O13 Ba 2.902(6) 5_656
Ba O10 2.790(5) 8_565
Ba O11 2.875(5) 7_655
Ba O11 2.875(5) 2_564
Ba O13 2.902(6) 5_656
Ba O12 2.907(7) 5_656
Ba O9 2.996(5) 8_565
Ba O8 3.001(5) 8_565
Ba P2 3.505(3) 2_564
