#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332531
loop_
_publ_author_name
'Ben Yahia, Hamdi'
'Gaudin, Etienne'
'Darriet, Jacques'
'Dai, Dadi'
'Whangbo, Myung-Hwan'
_publ_section_title
;
 Comparison of the Crystal Structures and Magnetic Properties of the Low-
 and High-Temperature Forms of AgCuPO4:  Crystal Structure
 Determination, Magnetic Susceptibility Measurements, and Spin Dimer
 Analysis
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5501
_journal_page_last               5509
_journal_paper_doi               10.1021/ic060484l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Ag1 Cu1 O4 P1'
_chemical_formula_sum            'Ag Cu O4 P'
_chemical_formula_weight         266.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.0673(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.83650(10)
_cell_length_b                   5.62685(7)
_cell_length_c                   7.49381(10)
_cell_measurement_temperature    293
_cell_volume                     326.309(7)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Philips X-Pert'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    60.741
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    5.4206
_exptl_crystal_F_000             492
_pd_char_colour                  green
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        119.960
_pd_meas_2theta_range_min        6.008
_pd_meas_number_of_points        14245
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        119.96
_pd_proc_2theta_range_min        6.008
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0953
_pd_proc_ls_prof_wR_expected     0.0812
_pd_proc_ls_prof_wR_factor       0.1280
_pd_spec_size_axial              0.32
_pd_spec_size_equat              0.32
_pd_spec_size_thick              0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.58
_refine_ls_number_parameters     38
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.0485
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0421
_cod_data_source_file            ic060484lsup1.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        326.309(5)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'Ag1 Cu1 O4 P1'
_cod_database_code               4332531
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Ag1 Ag 0.9287(4) 0.1093(6) 0.1909(5) Uani 0.0301(11) 4 1 d
Cu Cu 0.5834(6) 0.1205(12) 0.8533(7) Uiso 0.0243(18) 4 1 d
P P 0.2754(13) 0.115(2) 0.4925(15) Uiso 0.023(3) 4 1 d
O1 O 0.315(3) -0.049(4) 0.648(3) Uiso 0.031(8) 4 1 d
O2 O 0.276(2) -0.013(3) 0.312(3) Uiso 0.012(7) 4 1 d
O3 O 0.099(3) 0.237(4) 0.492(3) Uiso 0.023(7) 4 1 d
O4 O 0.428(3) 0.305(4) 0.520(3) Uiso 0.029(8) 4 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 Ag 0.0204(17) 0.0310(18) 0.040(2) 0.000(2) 0.0092(15) -0.001(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag 0.131 4.282 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Cu -1.965 0.589 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
P 0.296 0.433 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.049 0.032 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ag1 O2 3_656 1_655 126.8(7) yes
O1 Ag1 O2 3_656 2_655 66.2(7) yes
O1 Ag1 O3 3_656 1_655 86.7(8) yes
O1 Ag1 O3 3_656 2_645 98.5(8) yes
O1 Ag1 O3 3_656 4_654 160.9(8) yes
O2 Ag1 O2 1_655 2_655 138.5(5) yes
O2 Ag1 O3 1_655 1_655 55.7(7) yes
O2 Ag1 O3 1_655 2_645 88.2(6) yes
O2 Ag1 O3 1_655 4_654 70.9(7) yes
O2 Ag1 O2 2_655 1_655 138.5(5) yes
O2 Ag1 O3 2_655 1_655 90.7(7) yes
O2 Ag1 O3 2_655 2_645 131.8(6) yes
O2 Ag1 O3 2_655 4_654 96.0(7) yes
O3 Ag1 O3 1_655 2_645 135.6(7) yes
O3 Ag1 O3 1_655 4_654 101.0(8) yes
O3 Ag1 O3 2_645 1_655 135.6(7) yes
O3 Ag1 O3 2_645 4_654 88.2(8) yes
O3 Ag1 O3 4_654 1_655 101.0(8) yes
O3 Ag1 O3 4_654 2_645 88.2(8) yes
O1 Cu O1 . 2_656 128.3(8) yes
O1 Cu O2 . 3_656 89.8(8) yes
O1 Cu O4 . . 53.6(7) yes
O1 Cu O4 . 2_646 82.2(8) yes
O1 Cu O4 . 4_555 85.9(9) yes
O1 Cu O1 2_656 . 128.3(8) yes
O1 Cu O2 2_656 3_656 91.1(9) yes
O1 Cu O4 2_656 . 76.7(8) yes
O1 Cu O4 2_656 2_646 148.8(9) yes
O1 Cu O4 2_656 4_555 95.2(10) yes
O2 Cu O4 3_656 . 75.5(8) yes
O2 Cu O4 3_656 2_646 95.9(9) yes
O2 Cu O4 3_656 4_555 173.6(9) yes
O4 Cu O4 . 2_646 134.4(8) yes
O4 Cu O4 . 4_555 105.5(8) yes
O4 Cu O4 2_646 . 134.4(8) yes
O4 Cu O4 2_646 4_555 78.9(10) yes
O4 Cu O4 4_555 . 105.5(8) yes
O4 Cu O4 4_555 2_646 78.9(10) yes
O1 P O2 . . 111.8(13) yes
O1 P O3 . . 110.8(14) yes
O1 P O4 . . 104.6(12) yes
O2 P O3 . . 109.8(11) yes
O2 P O4 . . 108.9(12) yes
O3 P O4 . . 110.8(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 3_656 2.44(3) yes
Ag1 O2 1_655 2.815(16) yes
Ag1 O2 2_655 2.661(17) yes
Ag1 O3 1_655 2.54(2) yes
Ag1 O3 2_645 2.49(2) yes
Ag1 O3 4_654 2.32(2) yes
Cu O1 . 2.58(2) yes
Cu O1 2_656 2.03(2) yes
Cu O2 3_656 1.88(2) yes
Cu O4 . 2.80(2) yes
Cu O4 2_646 2.02(2) yes
Cu O4 4_555 1.92(3) yes
P O1 . 1.48(2) yes
P O2 . 1.53(2) yes
P O3 . 1.54(3) yes
P O4 . 1.60(2) yes
