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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009672.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_2009672
loop_
_publ_author_name
'Berraho, M.'
'Vegas, A.'
'Martinez-Ripoll, M.'
'Rafiq, M.'
_publ_section_title
;
 A copper monofluorophosphate, Cu(H₂O)₂(NH₄)₂(PO₃F)₂
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              666
_journal_page_last               668
_journal_paper_doi               10.1107/S0108270193010789
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cu1 F2 H12 N2 O8 P2'
_chemical_formula_sum            'Cu F2 H12 N2 O8 P2'
_chemical_formula_weight         331.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 114.59(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.454(2)
_cell_length_b                   5.243(2)
_cell_length_c                   7.518(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     482.2(2)
_diffrn_measurement_device       'Four-circle XRD 3000S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            497
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.4
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.26E-6
_refine_ls_extinction_method     'least squares'
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     54
_refine_ls_number_reflns         461
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          461
_reflns_number_total             461
_cod_data_source_file            al1067.cif
_cod_data_source_block           al1067_structure_1_of_1
_cod_original_cell_volume        482.2(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Cu1 F2 H12 N2 O8 P2'
_cod_database_code               2009672
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .0000 .0000 .0000 .0070(10)
P .13130(10) -.5000 .2198(3) .0100(10)
F .2570(3) -.5000 .3601(7) .025(2)
O(1) .0730(4) -.5000 .3513(8) .017(2)
O(2) .1182(3) -.2618(8) .1003(6) .0210(10)
O(3) .4823(5) .5000 .2909(9) .029(2)
N .8313(6) .5000 .2326(10) .019(3)
H(1) .522(6) .672(16) .377(11) .024
H(2) .814(6) .650(15) .178(11) .014
H(3) .894(9) .500 .388(16) .014
H(4) .754(9) .500 .274(15) .014
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
F P O(1) 105.6(2) yes
F P O(2) 103.1(2) yes
O(1) P O(2) 115.5(3) yes
O(2) P O(2) 112.1(3) yes
O(3) Cu O(3) 180.0(6) yes
O(2) Cu O(2) 180.0(6) yes
O(2) Cu O(2) 93.1(2) yes
O(2) Cu O(2) 86.9(2) yes
O(3) Cu O(2) 91.3(2) yes
O(3) Cu O(2) 88.7(3) yes
H(2) N H(3) 115(7) yes
H(2) N H(4) 92(6) yes
H(3) N H(4) 95(9) yes
H(2) N H(2) 129(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P F 1.577(4) yes
P O(1) 1.496(7) yes
P O(2) 1.505(5) yes
O(3) H(1) 1.11(8) yes
N H(2) 0.88(8) yes
N H(3) 1.12(10) yes
N H(4) 1.20(14) yes
Cu O(2) 1.996(4) yes
Cu O(3) 2.296(8) yes
