#------------------------------------------------------------------------------
#$Date: 2021-05-10 10:20:27 +0300 (Mon, 10 May 2021) $
#$Revision: 265064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562445.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_1562445
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            'Ba2 Fe H O14 P4'
_chemical_formula_weight         679.42
_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                108.328(3)
_cell_angle_beta                 97.394(2)
_cell_angle_gamma                105.184(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8270(9)
_cell_length_b                   7.5411(13)
_cell_length_c                   8.6502(15)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.129
_cell_measurement_theta_min      2.549
_cell_volume                     280.71(9)
_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 0.965
_diffrn_measured_fraction_theta_max 0.889
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2274
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.129
_diffrn_reflns_theta_min         2.549
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.865
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    4.019
_exptl_crystal_description       prism
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0544P)²+0.9629P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1200
_reflns_number_total             1222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2014-212-48.cif
_cod_data_source_block           mic
_cod_database_code               1562445
_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   0.270
_shelx_estimated_absorpt_t_max   0.537
_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 0.64228(6) 0.97470(4) 0.24051(3) 0.00809(14) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0045(2) Uani 1 2 d S . P . .
P1 P 0.1191(3) 0.32608(19) 0.12453(16) 0.0062(3) Uani 1 1 d . . . . .
P2 P 0.0450(3) 0.68629(19) 0.35856(15) 0.0047(3) Uani 1 1 d . . . . .
O1 O 0.2462(8) 0.2925(5) 0.2817(4) 0.0075(7) Uani 1 1 d . . . . .
O2 O 0.3338(8) 0.3426(5) 0.0098(4) 0.0090(7) Uani 1 1 d . . . . .
O3 O -0.1727(8) 0.1702(6) 0.0338(4) 0.0103(7) Uani 1 1 d . . . . .
O4 O 0.0827(8) 0.5404(5) 0.1862(4) 0.0083(7) Uani 1 1 d . . . . .
O5 O 0.1547(8) 0.8926(5) 0.3569(5) 0.0084(7) Uani 1 1 d . . . . .
O6 O 0.2369(8) 0.6647(5) 0.5027(4) 0.0073(7) Uani 1 1 d . . . . .
O7 O 0.7209(8) 0.6319(6) 0.3638(4) 0.0091(7) Uani 1 1 d . . . . .
H1 H 0.2546 0.2974 -0.0935 0.050 Uiso 0.5 1 d . U P . .
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'
Ba Ba -0.3244 2.2819 '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'
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
O5 Ba1 O2 112.30(11) . 2_665
O5 Ba1 O3 135.33(11) . 1_665
O2 Ba1 O3 83.10(11) 2_665 1_665
O5 Ba1 O3 74.01(11) . 2_565
O2 Ba1 O3 66.65(11) 2_665 2_565
O3 Ba1 O3 74.93(12) 1_665 2_565
O5 Ba1 O6 81.35(11) . 2_676
O2 Ba1 O6 165.91(11) 2_665 2_676
O3 Ba1 O6 89.44(11) 1_665 2_676
O3 Ba1 O6 122.85(11) 2_565 2_676
O5 Ba1 O5 121.97(13) . 1_655
O2 Ba1 O5 73.69(11) 2_665 1_655
O3 Ba1 O5 102.40(11) 1_665 1_655
O3 Ba1 O5 140.31(11) 2_565 1_655
O6 Ba1 O5 96.43(10) 2_676 1_655
O5 Ba1 O1 146.08(10) . 1_665
O2 Ba1 O1 101.53(10) 2_665 1_665
O3 Ba1 O1 49.42(10) 1_665 1_665
O3 Ba1 O1 124.35(10) 2_565 1_665
O6 Ba1 O1 64.74(10) 2_676 1_665
O5 Ba1 O1 64.67(10) 1_655 1_665
O5 Ba1 O7 79.51(10) . .
O2 Ba1 O7 67.05(10) 2_665 .
O3 Ba1 O7 142.23(10) 1_665 .
O3 Ba1 O7 110.83(10) 2_565 .
O6 Ba1 O7 114.14(10) 2_676 .
O5 Ba1 O7 48.48(10) 1_655 .
O1 Ba1 O7 112.98(9) 1_665 .
O5 Ba1 O5 72.27(11) . 2_676
O2 Ba1 O5 130.48(10) 2_665 2_676
O3 Ba1 O5 129.93(10) 1_665 2_676
O3 Ba1 O5 146.15(10) 2_565 2_676
O6 Ba1 O5 48.52(9) 2_676 2_676
O5 Ba1 O5 64.62(12) 1_655 2_676
O1 Ba1 O5 84.21(9) 1_665 2_676
O7 Ba1 O5 65.62(9) . 2_676
O5 Ba1 P2 84.43(8) . 2_676
O2 Ba1 P2 147.08(8) 2_665 2_676
O3 Ba1 P2 105.22(8) 1_665 2_676
O3 Ba1 P2 146.15(8) 2_565 2_676
O6 Ba1 P2 25.70(7) 2_676 2_676
O5 Ba1 P2 73.42(8) 1_655 2_676
O1 Ba1 P2 64.96(7) 1_665 2_676
O7 Ba1 P2 89.92(7) . 2_676
O5 Ba1 P2 25.88(6) 2_676 2_676
O5 Ba1 P1 144.71(8) . 1_665
O2 Ba1 P1 95.00(8) 2_665 1_665
O3 Ba1 P1 23.85(8) 1_665 1_665
O3 Ba1 P1 98.61(8) 2_565 1_665
O6 Ba1 P1 73.97(7) 2_676 1_665
O5 Ba1 P1 86.07(7) 1_655 1_665
O1 Ba1 P1 25.94(6) 1_665 1_665
O7 Ba1 P1 133.62(7) . 1_665
O5 Ba1 P1 107.13(7) 2_676 1_665
P2 Ba1 P1 84.02(3) 2_676 1_665
O5 Ba1 P2 103.85(8) . 1_655
O2 Ba1 P2 63.47(8) 2_665 1_655
O3 Ba1 P2 120.13(8) 1_665 1_655
O3 Ba1 P2 124.47(8) 2_565 1_655
O6 Ba1 P2 111.07(7) 2_676 1_655
O5 Ba1 P2 24.17(7) 1_655 1_655
O1 Ba1 P2 88.67(7) 1_665 1_655
O7 Ba1 P2 25.30(7) . 1_655
O5 Ba1 P2 67.60(7) 2_676 1_655
P2 Ba1 P2 85.52(3) 2_676 1_655
P1 Ba1 P2 108.33(3) 1_665 1_655
O6 Fe1 O6 180.0 2_666 .
O6 Fe1 O7 91.35(15) 2_666 .
O6 Fe1 O7 88.65(15) . .
O6 Fe1 O7 88.65(15) 2_666 2_666
O6 Fe1 O7 91.35(15) . 2_666
O7 Fe1 O7 180.00(19) . 2_666
O6 Fe1 O1 91.55(15) 2_666 2_666
O6 Fe1 O1 88.45(15) . 2_666
O7 Fe1 O1 92.87(15) . 2_666
O7 Fe1 O1 87.13(15) 2_666 2_666
O6 Fe1 O1 88.45(15) 2_666 .
O6 Fe1 O1 91.55(15) . .
O7 Fe1 O1 87.13(15) . .
O7 Fe1 O1 92.87(15) 2_666 .
O1 Fe1 O1 180.00(17) 2_666 .
O3 P1 O2 112.3(2) . .
O3 P1 O1 110.0(2) . .
O2 P1 O1 113.3(2) . .
O3 P1 O4 110.8(2) . .
O2 P1 O4 103.0(2) . .
O1 P1 O4 107.05(19) . .
O3 P1 Ba1 47.78(14) . 1_445
O2 P1 Ba1 141.29(15) . 1_445
O1 P1 Ba1 63.35(14) . 1_445
O4 P1 Ba1 114.94(14) . 1_445
O5 P2 O7 110.5(2) . 1_455
O5 P2 O6 111.0(2) . .
O7 P2 O6 112.3(2) 1_455 .
O5 P2 O4 106.4(2) . .
O7 P2 O4 109.3(2) 1_455 .
O6 P2 O4 107.2(2) . .
O5 P2 Ba1 69.36(15) . 2_676
O7 P2 Ba1 100.35(15) 1_455 2_676
O6 P2 Ba1 51.79(14) . 2_676
O4 P2 Ba1 149.26(14) . 2_676
O5 P2 Ba1 50.30(14) . 1_455
O7 P2 Ba1 63.33(14) 1_455 1_455
O6 P2 Ba1 145.83(15) . 1_455
O4 P2 Ba1 105.86(14) . 1_455
Ba1 P2 Ba1 94.48(3) 2_676 1_455
O5 P2 Ba1 42.17(14) . .
O7 P2 Ba1 147.86(15) 1_455 .
O6 P2 Ba1 96.33(14) . .
O4 P2 Ba1 73.77(14) . .
Ba1 P2 Ba1 85.65(3) 2_676 .
Ba1 P2 Ba1 84.83(3) 1_455 .
P1 O1 Fe1 127.1(2) . .
P1 O1 Ba1 90.71(16) . 1_445
Fe1 O1 Ba1 125.36(15) . 1_445
P1 O2 Ba1 122.8(2) . 2_665
P1 O2 H1 115.3(3) . .
Ba1 O2 H1 49.8(2) 2_665 .
P1 O3 Ba1 108.37(18) . 1_445
P1 O3 Ba1 145.9(2) . 2_565
Ba1 O3 Ba1 105.07(12) 1_445 2_565
P1 O4 P2 135.3(2) . .
P2 O5 Ba1 115.57(19) . .
P2 O5 Ba1 105.53(17) . 1_455
Ba1 O5 Ba1 121.97(13) . 1_455
P2 O5 Ba1 84.76(15) . 2_676
Ba1 O5 Ba1 107.73(11) . 2_676
Ba1 O5 Ba1 115.38(12) 1_455 2_676
P2 O6 Fe1 130.7(2) . .
P2 O6 Ba1 102.51(17) . 2_676
Fe1 O6 Ba1 121.33(15) . 2_676
P2 O7 Fe1 131.4(2) 1_655 .
P2 O7 Ba1 91.37(16) 1_655 .
Fe1 O7 Ba1 130.98(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O5 2.679(4) .
Ba1 O2 2.717(4) 2_665
Ba1 O3 2.748(4) 1_665
Ba1 O3 2.766(4) 2_565
Ba1 O6 2.776(4) 2_676
Ba1 O5 2.840(4) 1_655
Ba1 O1 3.147(4) 1_665
Ba1 O7 3.180(4) .
Ba1 O5 3.241(4) 2_676
Ba1 P2 3.4492(14) 2_676
Ba1 P1 3.5209(14) 1_665
Ba1 P2 3.5572(14) 1_655
Fe1 O6 1.993(3) 2_666
Fe1 O6 1.993(3) .
Fe1 O7 2.004(4) .
Fe1 O7 2.004(4) 2_666
Fe1 O1 2.014(4) 2_666
Fe1 O1 2.014(4) .
P1 O3 1.500(4) .
P1 O2 1.532(4) .
P1 O1 1.540(3) .
P1 O4 1.600(4) .
P1 Ba1 3.5209(13) 1_445
P2 O5 1.512(4) .
P2 O7 1.521(4) 1_455
P2 O6 1.532(4) .
P2 O4 1.615(4) .
P2 Ba1 3.4492(14) 2_676
P2 Ba1 3.5572(14) 1_455
O1 Ba1 3.147(4) 1_445
O2 Ba1 2.717(4) 2_665
O2 H1 0.845(4) .
O3 Ba1 2.748(4) 1_445
O3 Ba1 2.766(4) 2_565
O5 Ba1 2.840(4) 1_455
O5 Ba1 3.241(4) 2_676
O6 Ba1 2.776(4) 2_676
O7 P2 1.521(4) 1_655
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
O2 H1 O4 0.845(4) 2.473(4) 2.948(5) 116.4(3) 2_565
O2 H1 O5 0.845(4) 2.540(4) 3.334(5) 156.9(3) 2_565
O2 H1 O7 0.845(4) 2.567(4) 3.279(5) 142.7(3) 2_665
