#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000798
loop_
_publ_author_name
'Berraho, M.'
'R'Kha, C.'
'Vegas, A.'
'Rafiq, M.'
_publ_section_title
;
 Structure of Ni(H~2~O)~6~(NH~4~)~2~(PO~3~F)~2~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1107/S0108270192003044
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'H12 Ni1 O6,2(H4 N1),2(F1 O3 P1)'
_chemical_formula_sum            'F2 H20 N2 Ni O12 P2'
_chemical_formula_weight         398.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2920(10)
_cell_length_b                   12.3290(10)
_cell_length_c                   9.2330(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     688.80(15)
_diffrn_measurement_device       'CAD4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0064
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2104
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        27
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.71
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1813
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.51
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;Applied by PESOS (Mart\'inez-Ripoll & Cano, 1980). The scheme is given in
attached Table.
;
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1813
_reflns_number_total             1990
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1003.cif
_cod_data_source_block           al1003a
_cod_original_cell_volume        688.8(2)
_cod_original_formula_sum        'H20 F2 N2 Ni1 O12 P2'
_cod_database_code               2000798
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .0 .0 .0 .01497(9)
P .26282(6) .13583(3) .60022(4) .01638(10)
F .2048(2) .06556(10) .44908(12) .0389(4)
O(1) .3839(2) .05624(9) .71767(9) .0230(3)
O(2) .0410(2) .17322(10) .61413(15) .0272(3)
O(3) .4086(2) .22550(10) .57021(15) .0270(3)
O(4) .2926(2) .06702(10) -.00613(13) .0216(3)
O(5) -.0422(2) .11695(10) .15131(13) .0244(3)
O(6) .1671(2) -.09893(10) .17483(13) .0235(3)
N .6428(2) .16624(12) .35935(17) .0263(4)
H(1) .623(6) .102(4) .338(4) .027
H(2) .559(7) .186(3) .415(4) .027
H(3) .796(7) .176(3) .409(4) .027
H(4) .606(6) .205(3) .284(5) .027
H(41) .333(6) .060(3) -.080(4) .022
H(42) .312(6) .131(3) .014(4) .022
H(51) .032(7) .102(3) .233(5) .025
H(52) .985(6) .180(3) .140(4) .025
H(61) .293(7) -.082(3) .208(4) .023
H(62) .106(6) -.116(3) .239(4) .023
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
F P O(1) 103.10(7)
F P O(2) 104.22(7)
F P O(3) 103.90(8)
O(1) P O(2) 115.73(7)
O(1) P O(3) 113.40(7)
O(2) P O(3) 114.50(7)
O(4) Ni O(5) 91.18(5)
O(4) Ni O(6) 89.52(5)
O(5) Ni O(6) 90.79(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P F 1.6010(10)
P O(1) 1.5080(10)
P O(2) 1.5100(10)
P O(3) 1.5110(10)
N H(1) 0.82(4)
N H(2) 0.87(4)
N H(3) 0.96(4)
N H(4) 0.82(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307547