#------------------------------------------------------------------------------
#$Date: 2021-05-10 10:20:27 +0300 (Mon, 10 May 2021) $
#$Revision: 265064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562444.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_1562444
loop_
_publ_author_name
'Sun, Li-Zhi'
'Sun, Wei'
'Ren, Wei-Jian'
'Zhang, Jia-Ying'
'Huang, Ya-Xi'
'Sun, Zhi-Mei'
'Pan, Yuanming'
'Mi, Jin-Xiao'
_publ_section_title
;
 Synthesis and characterization of novel barium iron phosphates: Insight
 into new structure types tailored by hydrogen atoms
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              48
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2014.01.010
_journal_volume                  212
_journal_year                    2014
_chemical_formula_sum            'Ba Fe H2 O11 P3'
_chemical_formula_weight         464.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.237(4)
_cell_angle_beta                 96.874(3)
_cell_angle_gamma                106.472(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6547(13)
_cell_length_b                   8.6601(15)
_cell_length_c                   6.8717(12)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.203
_cell_measurement_theta_min      2.527
_cell_volume                     420.98(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) & ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method
'1800 images,φ = 0, 90, 180°, χ = 54.74°, Δω=0.3°, Exp time: 15 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3510
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         28.203
_diffrn_reflns_theta_min         2.527
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.997
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.661
_exptl_crystal_description       prism
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0450(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0478P)²+0.7771P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1846
_reflns_number_total             1862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2014-212-48.cif
_cod_data_source_block           micn
_cod_database_code               1562444
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.193
_shelx_estimated_absorpt_t_max   0.335
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.82296(3) 0.16210(2) 0.66368(3) 0.00849(13) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.0000 0.0000 0.00618(18) Uani 1 2 d S . P . .
Fe2 Fe 0.5000 0.5000 0.5000 0.00586(18) Uani 1 2 d S . P . .
P1 P 0.25508(13) 0.22990(11) 0.09663(14) 0.0062(2) Uani 1 1 d . . . . .
P2 P 0.35246(14) 0.19848(12) 0.70642(15) 0.0065(2) Uani 1 1 d . . . . .
P3 P 0.80093(13) 0.37579(11) 0.21754(14) 0.0061(2) Uani 1 1 d . . . . .
O1 O 0.2772(4) 0.3698(3) 0.2775(4) 0.0073(5) Uani 1 1 d . . . . .
O2 O 0.3394(4) 0.1000(3) 0.1489(4) 0.0082(5) Uani 1 1 d . . . . .
O3 O 0.0502(4) 0.1464(3) -0.0003(4) 0.0088(5) Uani 1 1 d D . . . .
O4 O 0.3556(4) 0.3051(3) 0.9312(4) 0.0076(5) Uani 1 1 d . . . . .
O5 O 0.1621(4) 0.1442(3) 0.5822(4) 0.0097(5) Uani 1 1 d . . . . .
O6 O 0.5044(4) 0.3087(3) 0.6253(4) 0.0091(5) Uani 1 1 d . . . . .
O7 O 0.4090(4) 0.0456(3) 0.7361(4) 0.0088(5) Uani 1 1 d . . . . .
O8 O 0.6705(4) 0.4367(3) 0.3357(4) 0.0105(5) Uani 1 1 d . . . . .
O9 O 0.7019(4) 0.2257(3) 0.0423(4) 0.0084(5) Uani 1 1 d . . . . .
O10 O 0.9305(4) 0.5172(3) 0.1483(4) 0.0099(5) Uani 1 1 d D . . . .
O11 O 0.9283(4) 0.3213(4) 0.3732(4) 0.0111(5) Uani 1 1 d D . . . .
H1 H 0.04(2) 0.055(9) 0.03(2) 0.050 Uiso 0.5 1 d D U P . .
H2 H 0.98(2) 0.52(2) 0.051(17) 0.050 Uiso 0.5 1 d D U P . .
H3 H 1.036(4) 0.336(9) 0.364(11) 0.050 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O11 Ba1 O5 68.19(8) . 1_655
O11 Ba1 O3 127.00(8) . 1_656
O5 Ba1 O3 67.91(8) 1_655 1_656
O11 Ba1 O10 71.30(8) . 2_766
O5 Ba1 O10 76.28(8) 1_655 2_766
O3 Ba1 O10 70.73(8) 1_656 2_766
O11 Ba1 O9 139.26(8) . 1_556
O5 Ba1 O9 130.32(8) 1_655 1_556
O3 Ba1 O9 63.50(8) 1_656 1_556
O10 Ba1 O9 78.73(8) 2_766 1_556
O11 Ba1 O2 160.24(8) . 2_656
O5 Ba1 O2 109.65(8) 1_655 2_656
O3 Ba1 O2 65.35(8) 1_656 2_656
O10 Ba1 O2 128.10(8) 2_766 2_656
O9 Ba1 O2 57.88(7) 1_556 2_656
O11 Ba1 O5 90.13(8) . 2_656
O5 Ba1 O5 61.56(10) 1_655 2_656
O3 Ba1 O5 94.00(8) 1_656 2_656
O10 Ba1 O5 137.78(8) 2_766 2_656
O9 Ba1 O5 130.32(7) 1_556 2_656
O2 Ba1 O5 72.59(8) 2_656 2_656
O11 Ba1 O7 71.72(8) . 2_656
O5 Ba1 O7 97.56(8) 1_655 2_656
O3 Ba1 O7 142.12(8) 1_656 2_656
O10 Ba1 O7 142.06(7) 2_766 2_656
O9 Ba1 O7 127.35(8) 1_556 2_656
O2 Ba1 O7 89.50(8) 2_656 2_656
O5 Ba1 O7 49.93(8) 2_656 2_656
O11 Ba1 O6 83.22(8) . .
O5 Ba1 O6 150.82(8) 1_655 .
O3 Ba1 O6 131.31(8) 1_656 .
O10 Ba1 O6 89.45(8) 2_766 .
O9 Ba1 O6 69.30(7) 1_556 .
O2 Ba1 O6 99.23(7) 2_656 .
O5 Ba1 O6 126.64(8) 2_656 .
O7 Ba1 O6 78.09(7) 2_656 .
O11 Ba1 O7 123.90(8) . .
O5 Ba1 O7 159.56(7) 1_655 .
O3 Ba1 O7 107.28(8) 1_656 .
O10 Ba1 O7 121.92(7) 2_766 .
O9 Ba1 O7 53.59(7) 1_556 .
O2 Ba1 O7 52.87(7) 2_656 .
O5 Ba1 O7 100.03(7) 2_656 .
O7 Ba1 O7 73.87(8) 2_656 .
O6 Ba1 O7 46.93(7) . .
O11 Ba1 P2 88.02(7) . 2_656
O5 Ba1 P2 84.26(6) 1_655 2_656
O3 Ba1 P2 115.31(6) 1_656 2_656
O10 Ba1 P2 155.63(6) 2_766 2_656
O9 Ba1 P2 125.52(6) 1_556 2_656
O2 Ba1 P2 72.25(6) 2_656 2_656
O5 Ba1 P2 25.62(6) 2_656 2_656
O7 Ba1 P2 26.83(5) 2_656 2_656
O6 Ba1 P2 101.06(5) . 2_656
O7 Ba1 P2 80.10(5) . 2_656
O11 Ba1 P2 104.63(6) . .
O5 Ba1 P2 172.36(6) 1_655 .
O3 Ba1 P2 119.61(6) 1_656 .
O10 Ba1 P2 104.35(6) 2_766 .
O9 Ba1 P2 56.80(6) 1_556 .
O2 Ba1 P2 76.14(6) 2_656 .
O5 Ba1 P2 117.13(6) 2_656 .
O7 Ba1 P2 77.20(6) 2_656 .
O6 Ba1 P2 23.11(5) . .
O7 Ba1 P2 24.07(5) . .
P2 Ba1 P2 93.03(2) 2_656 .
O2 Fe1 O2 180.0 2_655 .
O2 Fe1 O7 94.39(11) 2_655 2_656
O2 Fe1 O7 85.61(11) . 2_656
O2 Fe1 O7 85.61(11) 2_655 1_554
O2 Fe1 O7 94.39(11) . 1_554
O7 Fe1 O7 180.00(14) 2_656 1_554
O2 Fe1 O9 87.28(11) 2_655 .
O2 Fe1 O9 92.72(11) . .
O7 Fe1 O9 95.66(11) 2_656 .
O7 Fe1 O9 84.34(11) 1_554 .
O2 Fe1 O9 92.72(11) 2_655 2_655
O2 Fe1 O9 87.28(11) . 2_655
O7 Fe1 O9 84.34(11) 2_656 2_655
O7 Fe1 O9 95.66(11) 1_554 2_655
O9 Fe1 O9 180.0 . 2_655
O2 Fe1 Ba1 130.96(8) 2_655 2_656
O2 Fe1 Ba1 49.04(8) . 2_656
O7 Fe1 Ba1 57.71(8) 2_656 2_656
O7 Fe1 Ba1 122.29(8) 1_554 2_656
O9 Fe1 Ba1 130.73(7) . 2_656
O9 Fe1 Ba1 49.27(7) 2_655 2_656
O2 Fe1 Ba1 49.04(8) 2_655 1_554
O2 Fe1 Ba1 130.96(8) . 1_554
O7 Fe1 Ba1 122.29(8) 2_656 1_554
O7 Fe1 Ba1 57.71(8) 1_554 1_554
O9 Fe1 Ba1 49.27(7) . 1_554
O9 Fe1 Ba1 130.73(7) 2_655 1_554
Ba1 Fe1 Ba1 180.0 2_656 1_554
O8 Fe2 O8 180.00(10) . 2_666
O8 Fe2 O6 87.15(11) . .
O8 Fe2 O6 92.85(11) 2_666 .
O8 Fe2 O6 92.85(11) . 2_666
O8 Fe2 O6 87.15(11) 2_666 2_666
O6 Fe2 O6 180.0 . 2_666
O8 Fe2 O1 91.90(11) . .
O8 Fe2 O1 88.09(11) 2_666 .
O6 Fe2 O1 95.87(11) . .
O6 Fe2 O1 84.13(11) 2_666 .
O8 Fe2 O1 88.09(11) . 2_666
O8 Fe2 O1 91.91(11) 2_666 2_666
O6 Fe2 O1 84.13(11) . 2_666
O6 Fe2 O1 95.87(11) 2_666 2_666
O1 Fe2 O1 180.00(12) . 2_666
O1 P1 O2 112.72(15) . .
O1 P1 O3 110.66(15) . .
O2 P1 O3 109.56(15) . .
O1 P1 O4 108.67(15) . 1_554
O2 P1 O4 108.27(15) . 1_554
O3 P1 O4 106.75(15) . 1_554
O1 P1 H1 118(5) . .
O2 P1 H1 84(3) . .
O4 P1 H1 122(5) 1_554 .
O5 P2 O6 115.85(16) . .
O5 P2 O7 110.09(16) . .
O6 P2 O7 108.26(16) . .
O5 P2 O4 110.05(15) . .
O6 P2 O4 105.52(15) . .
O7 P2 O4 106.60(14) . .
O5 P2 Ba1 56.90(11) . 2_656
O6 P2 Ba1 104.84(11) . 2_656
O7 P2 Ba1 61.27(11) . 2_656
O4 P2 Ba1 149.57(10) . 2_656
O5 P2 Ba1 139.66(12) . .
O6 P2 Ba1 52.24(11) . .
O7 P2 Ba1 56.79(11) . .
O4 P2 Ba1 110.28(10) . .
Ba1 P2 Ba1 86.97(2) 2_656 .
O8 P3 O9 113.14(16) . .
O8 P3 O10 111.07(16) . .
O9 P3 O10 111.93(16) . .
O8 P3 O11 105.44(16) . .
O9 P3 O11 108.24(15) . .
O10 P3 O11 106.55(16) . .
P1 O1 Fe2 130.50(16) . .
P1 O2 Fe1 127.20(16) . .
P1 O2 Ba1 126.81(14) . 2_656
Fe1 O2 Ba1 99.87(10) . 2_656
P1 O3 Ba1 134.84(15) . 1_454
P1 O3 H1 99(10) . .
Ba1 O3 H1 118(10) 1_454 .
P1 O4 P2 124.62(17) 1_556 .
P2 O5 Ba1 133.92(15) . 1_455
P2 O5 Ba1 97.48(13) . 2_656
Ba1 O5 Ba1 118.44(10) 1_455 2_656
P2 O6 Fe2 129.35(17) . .
P2 O6 Ba1 104.66(13) . .
Fe2 O6 Ba1 125.86(11) . .
P2 O7 Fe1 127.02(16) . 1_556
P2 O7 Ba1 91.91(12) . 2_656
Fe1 O7 Ba1 135.42(12) 1_556 2_656
P2 O7 Ba1 99.14(12) . .
Fe1 O7 Ba1 89.82(9) 1_556 .
Ba1 O7 Ba1 106.13(8) 2_656 .
P3 O8 Fe2 175.1(2) . .
P3 O9 Fe1 136.75(16) . .
P3 O9 Ba1 124.48(14) . 1_554
Fe1 O9 Ba1 97.75(9) . 1_554
P3 O10 Ba1 136.03(15) . 2_766
P3 O10 H2 132(10) . .
Ba1 O10 H2 89(10) 2_766 .
P3 O11 Ba1 127.31(15) . .
P3 O11 H3 119(5) . .
Ba1 O11 H3 114(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O11 2.714(3) .
Ba1 O5 2.760(3) 1_655
Ba1 O3 2.770(3) 1_656
Ba1 O10 2.827(3) 2_766
Ba1 O9 2.870(3) 1_556
Ba1 O2 2.877(3) 2_656
Ba1 O5 2.894(3) 2_656
Ba1 O7 3.005(3) 2_656
Ba1 O6 3.059(3) .
Ba1 O7 3.173(3) .
Ba1 P2 3.4252(11) 2_656
Fe1 O2 1.967(3) 2_655
Fe1 O2 1.967(3) .
Fe1 O7 2.015(3) 2_656
Fe1 O7 2.015(3) 1_554
Fe1 O9 2.062(3) .
Fe1 O9 2.062(3) 2_655
Fe2 O8 1.948(3) .
Fe2 O8 1.948(3) 2_666
Fe2 O6 2.017(3) .
Fe2 O6 2.017(3) 2_666
Fe2 O1 2.033(3) .
Fe2 O1 2.033(3) 2_666
P1 O1 1.512(3) .
P1 O2 1.525(3) .
P1 O3 1.531(3) .
P1 O4 1.588(3) 1_554
P1 H1 1.85(13) .
P2 O5 1.494(3) .
P2 O6 1.519(3) .
P2 O7 1.547(3) .
P2 O4 1.632(3) .
P2 Ba1 3.4252(11) 2_656
P3 O8 1.503(3) .
P3 O9 1.525(3) .
P3 O10 1.536(3) .
P3 O11 1.589(3) .
O2 Ba1 2.877(3) 2_656
O3 Ba1 2.770(3) 1_454
O3 H1 0.83(2) .
O4 P1 1.588(3) 1_556
O5 Ba1 2.760(3) 1_455
O5 Ba1 2.894(3) 2_656
O7 Fe1 2.015(3) 1_556
O7 Ba1 3.005(3) 2_656
O9 Ba1 2.870(3) 1_554
O10 Ba1 2.827(3) 2_766
O10 H2 0.82(2) .
O11 H3 0.81(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H1 O3 0.83(2) 1.65(6) 2.433(5) 158(16) 2
O10 H2 O10 0.82(2) 1.61(4) 2.416(5) 169(19) 2_765
O11 H3 O1 0.81(2) 1.97(3) 2.763(4) 167(7) 1_655
