#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:34:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178485 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/06/4030617.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_4030617
loop_
_publ_author_name
'Handizi, A.'
'Boukhari, A.'
'Holt, E. M.'
'Aride, J.'
'Belaiche, M.'
'Drillon, M.'
_publ_section_title
;
 (Cu,M)2P2O7; M = Mn, Co : synthesis, magnetism and solid state structures
 of Cu0.92Mn1.08P2O7 and CuCoP2O7
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              123
_journal_page_last               135
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Cu0.92 Mn1.08 O7 P2'
_chemical_formula_weight         291.739
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.26(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.504(2)
_cell_length_b                   8.422(3)
_cell_length_c                   6.710(4)
_cell_volume                     244.3(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.325
_exptl_crystal_density_diffrn    3.964
_exptl_crystal_F_000             276
_refine_ls_number_reflns         363
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_gt          0.089
_cod_data_source_file            EJSSIC-1994-31-123-135-1.cif
_cod_data_source_block           CuMnP2O7
_cod_depositor_comments
;
No thermal parameters reported in the paper,
fixed arbitrarily to Biso = 1.
;
_cod_original_cell_volume        244.4(2)
_cod_original_sg_symbol_H-M      'A 2/m'
_cod_database_code               4030617
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x,1/2+y,1/2+z
6 -x,1/2+y,1/2-z
7 -x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn Mn Uiso 0.50000 -0.3099(2) 0.00000 0.540 0.0127
P P Uiso -0.0889(5) 0.50000 -0.2970(3) 1.000 0.0127
Cu Cu Uiso 0.50000 -0.3099(2) 0.00000 0.460 0.0127
O1 O Uiso 0.2170(10) 0.00000 0.3740(10) 1.000 0.0127
O2 O Uiso 0.7270(10) -0.3520(10) 0.7110(10) 1.000 0.0127
O3 O Uiso 0.00000 0.00000 0.00000 1.000 0.0127
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
O1 Cu O2 95.9(2) 5_544 7_645 yes
O1 Cu O2 159.7(2) 5_544 8_544 yes
O1 Cu O2 159.7(2) 6_645 7_645 yes
O1 Cu O2 95.9(2) 6_645 8_544 yes
O2 Cu O2 95.3(3) 7_645 8_544 yes
O1 Cu O2 84.9(2) 6_645 2_656 yes
O2 Cu O2 163.4(3) 1_554 2_656 yes
O1 Cu O2 84.9(2) 5_544 1_554 yes
O1 Cu O2 82.3(2) 6_645 1_554 yes
O2 Cu O2 77.6(2) 1_554 7_645 yes
O2 Cu O2 114.1(2) 1_554 8_544 yes
O1 Cu O2 82.3(2) 5_544 2_656 yes
O1 Cu O1 78.91(18) 5_544 6_645 yes
O2 Cu O2 114.1(2) 2_656 7_645 yes
O2 Cu O2 77.6(2) 2_656 8_544 yes
O1 Mn O2 82.3(2) 5_544 2_656 yes
O2 Mn O2 163.4(3) 1_554 2_656 yes
O1 Mn O2 84.9(2) 5_544 1_554 yes
O1 Mn O2 82.3(2) 6_645 1_554 yes
O2 Mn O2 77.6(2) 1_554 7_645 yes
O2 Mn O2 114.1(2) 1_554 8_544 yes
O1 Mn O2 84.9(2) 6_645 2_656 yes
O2 Mn O2 114.1(2) 2_656 7_645 yes
O2 Mn O2 77.6(2) 2_656 8_544 yes
O1 Mn O1 78.91(18) 5_544 6_645 yes
O1 Mn O2 95.9(2) 5_544 7_645 yes
O1 Mn O2 159.7(2) 5_544 8_544 yes
O1 Mn O2 159.7(2) 6_645 7_645 yes
O1 Mn O2 95.9(2) 6_645 8_544 yes
O2 Mn O2 95.3(3) 7_645 8_544 yes
O2 P O2 111.7(4) 1_464 4_454 yes
O1 P O2 111.3(3) 5_554 1_464 yes
O2 P O3 108.5(3) 1_464 5_554 yes
O1 P O2 111.3(3) 5_554 4_454 yes
O2 P O3 108.5(3) 4_454 5_554 yes
O1 P O3 105.3(3) 5_554 5_554 yes
Mn O1 P 128.98(15) 5_555 5_545 yes
Mn O1 P 128.98(15) 7_645 5_545 yes
Mn O1 Mn 101.1(2) 5_555 7_645 yes
Mn O2 P 120.2(4) 1_556 1_646 yes
Mn O2 Mn 102.4(3) 1_556 7_645 yes
Mn O2 P 135.0(4) 7_645 1_646 yes
P O3 P 180.00 5_545 6_544 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O2 2.025(7) 8_544 yes
Cu O2 2.458(6) 2_656 yes
Cu O1 2.074(4) 5_544 yes
Cu O2 2.458(6) 1_554 yes
Cu O2 2.025(7) 7_645 yes
Cu O1 2.074(4) 6_645 yes
Mn O1 2.074(4) 5_544 yes
Mn O2 2.458(6) 2_656 yes
Mn O2 2.458(6) 1_554 yes
Mn O2 2.025(7) 8_544 yes
Mn O1 2.074(4) 6_645 yes
Mn O2 2.025(7) 7_645 yes
P O3 1.524(2) 5_554 yes
P O2 1.506(8) 1_464 yes
P O2 1.506(8) 4_454 yes
P O1 1.526(6) 5_554 yes
