#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504483.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_4504483
loop_
_publ_author_name
'Zhao, Zhi-Feng'
'Zhou, Bai-Bin'
'Su, Zhan-Hua'
'Zhang, Xu'
'Li, Guang-Hua'
_publ_section_title
;
 Synthesis and Characterization of New Open-Framework Iron(II) Phosphate
 with 1D Tube and Double Layer Structure, NaFe2(PO4)(HPO4)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              632
_journal_paper_doi               10.1021/cg050142a
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'H Fe2 Na O8 P2'
_chemical_formula_sum            'Fe2 H Na O8 P2'
_chemical_formula_weight         325.64
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.93(3)
_cell_angle_beta                 100.45(3)
_cell_angle_gamma                105.75(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1200(10)
_cell_length_b                   8.6232(17)
_cell_length_c                   8.7958(18)
_cell_measurement_temperature    293(2)
_cell_volume                     361.59(15)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3512
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0365
_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)+(0.0381P)²+2.5622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1462
_reflns_number_total             1599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050142asi20050412_023601.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        361.58(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H Fe2 Na O8 P2'
_cod_database_code               4504483
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
Fe1 Fe 0.22131(11) 0.11202(7) 0.25961(6) 0.0075(2) Uani 1 1 d
Fe2 Fe -0.33047(11) 0.38259(7) 0.10692(6) 0.0074(2) Uani 1 1 d
P1 P -0.1609(2) 0.24432(15) 0.41852(14) 0.0172(3) Uani 1 1 d
P2 P 0.0912(2) 0.25033(14) -0.06028(14) 0.0165(3) Uani 1 1 d
Na1 Na 1.4092(5) 0.1865(3) -0.3114(3) 0.0282(5) Uani 1 1 d
O1 O 0.1055(7) 0.1957(5) 0.4456(4) 0.0237(7) Uani 1 1 d
O2 O 0.2723(7) 0.2595(4) 0.1065(4) 0.0215(7) Uani 1 1 d
O3 O 0.5864(7) 0.0953(4) 0.3487(4) 0.0241(8) Uani 1 1 d
O4 O -0.0573(7) -0.0887(4) 0.1640(4) 0.0245(8) Uani 1 1 d
O5 O -0.1405(8) 0.3796(4) 0.3201(4) 0.0253(8) Uani 1 1 d
O6 O -0.1890(8) 0.2738(5) -0.0497(4) 0.0260(8) Uani 1 1 d
O7 O -0.2749(8) 0.6155(4) 0.1272(4) 0.0235(7) Uani 1 1 d
O8 O -0.2058(8) 0.3152(5) 0.5824(4) 0.0242(8) Uani 1 1 d
H8 H -0.1685 0.2589 0.6470 0.080 Uiso 1 1 calc
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
O4 Fe1 O3 115.97(16) . .
O4 Fe1 O1 106.04(16) . .
O3 Fe1 O1 102.60(16) . .
O4 Fe1 O2 110.17(16) . .
O3 Fe1 O2 106.91(15) . .
O1 Fe1 O2 115.24(15) . .
O6 Fe2 O7 119.67(16) . .
O6 Fe2 O5 111.73(16) . .
O7 Fe2 O5 98.37(16) . .
O6 Fe2 O2 112.08(16) . 1_455
O7 Fe2 O2 111.48(15) . 1_455
O5 Fe2 O2 101.08(15) . 1_455
O1 P1 O3 111.0(2) . 1_455
O1 P1 O5 111.3(2) . .
O3 P1 O5 112.6(2) 1_455 .
O1 P1 O8 108.8(2) . .
O3 P1 O8 105.9(2) 1_455 .
O5 P1 O8 107.0(2) . .
O4 P2 O6 111.5(2) 2 .
O4 P2 O7 106.6(2) 2 2_565
O6 P2 O7 113.8(2) . 2_565
O4 P2 O2 109.6(2) 2 .
O6 P2 O2 111.4(2) . .
O7 P2 O2 103.5(2) 2_565 .
O4 P2 Na1 52.00(15) 2 1_455
O6 P2 Na1 138.91(16) . 1_455
O7 P2 Na1 55.58(15) 2_565 1_455
O2 P2 Na1 109.71(15) . 1_455
O8 Na1 O3 101.60(15) 1_754 2_755
O8 Na1 O1 87.63(14) 1_754 1_654
O3 Na1 O1 102.41(15) 2_755 1_654
O8 Na1 O4 170.49(16) 1_754 2_655
O3 Na1 O4 83.82(14) 2_755 2_655
O1 Na1 O4 98.92(15) 1_654 2_655
O8 Na1 O7 113.38(15) 1_754 2_665
O3 Na1 O7 139.71(15) 2_755 2_665
O1 Na1 O7 98.50(14) 1_654 2_665
O4 Na1 O7 59.01(13) 2_655 2_665
O8 Na1 O6 80.79(14) 1_754 1_755
O3 Na1 O6 93.25(14) 2_755 1_755
O1 Na1 O6 162.15(16) 1_654 1_755
O4 Na1 O6 91.16(14) 2_655 1_755
O7 Na1 O6 74.09(13) 2_665 1_755
O8 Na1 P2 142.08(13) 1_754 1_655
O3 Na1 P2 110.70(12) 2_755 1_655
O1 Na1 P2 103.77(11) 1_654 1_655
O4 Na1 P2 29.47(9) 2_655 1_655
O7 Na1 P2 29.98(9) 2_665 1_655
O6 Na1 P2 78.12(10) 1_755 1_655
P1 O1 Fe1 117.4(2) . .
P1 O1 Na1 130.3(2) . 1_456
Fe1 O1 Na1 112.17(17) . 1_456
P2 O2 Fe1 130.8(2) . .
P2 O2 Fe2 107.16(19) . 1_655
Fe1 O2 Fe2 116.40(17) . 1_655
P1 O3 Fe1 123.0(2) 1_655 .
P1 O3 Na1 125.6(2) 1_655 2_755
Fe1 O3 Na1 111.25(17) . 2_755
P2 O4 Fe1 140.0(2) 2 .
P2 O4 Na1 98.54(18) 2 2_655
Fe1 O4 Na1 115.78(18) . 2_655
P1 O5 Fe2 132.3(2) . .
P2 O6 Fe2 135.4(2) . .
P2 O6 Na1 118.0(2) . 1_355
Fe2 O6 Na1 105.94(16) . 1_355
P2 O7 Fe2 132.6(2) 2_565 .
P2 O7 Na1 94.44(17) 2_565 2_665
Fe2 O7 Na1 132.13(18) . 2_665
P1 O8 Na1 123.0(2) . 1_356
P1 O8 H8 109.5 . .
Na1 O8 H8 66.2 1_356 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.900(4) .
Fe1 O3 1.942(4) .
Fe1 O1 1.962(4) .
Fe1 O2 1.965(4) .
Fe2 O6 1.929(4) .
Fe2 O7 1.932(4) .
Fe2 O5 1.956(4) .
Fe2 O2 2.022(4) 1_455
P1 O1 1.520(4) .
P1 O3 1.524(4) 1_455
P1 O5 1.527(4) .
P1 O8 1.578(4) .
P2 O4 1.520(4) 2
P2 O6 1.520(4) .
P2 O7 1.531(4) 2_565
P2 O2 1.567(4) .
P2 Na1 3.055(3) 1_455
Na1 O8 2.391(4) 1_754
Na1 O3 2.419(4) 2_755
Na1 O1 2.428(4) 1_654
Na1 O4 2.434(4) 2_655
Na1 O7 2.528(4) 2_665
Na1 O6 2.669(4) 1_755
Na1 P2 3.055(3) 1_655
O1 Na1 2.428(4) 1_456
O2 Fe2 2.022(3) 1_655
O3 P1 1.524(4) 1_655
O3 Na1 2.419(4) 2_755
O4 P2 1.520(4) 2
O4 Na1 2.434(4) 2_655
O6 Na1 2.669(4) 1_355
O7 P2 1.531(4) 2_565
O7 Na1 2.528(4) 2_665
O8 Na1 2.391(4) 1_356
O8 H8 0.8200 .
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
O8 H8 O7 0.82 2.60 3.081(5) 118.5 2_566
O8 H8 O4 0.82 2.66 3.463(5) 167.5 2_556
