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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001132.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_2001132
loop_
_publ_author_name
'Boudin, S.'
'Grandin, A.'
'Borel, M. M.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title
;
 Redetermination of the β-Ca₂P₂O₇ structure
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2062
_journal_page_last               2064
_journal_paper_doi               10.1107/S0108270193005608
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Ca2 O7 P2'
_chemical_formula_sum            'Ca2 O7 P2'
_chemical_formula_weight         254.1
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   6.6858(8)
_cell_length_b                   6.6858(8)
_cell_length_c                   24.147(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1079.4(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       bisect
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5017
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.63
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.127
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.1285
_exptl_crystal_size_mid          0.1028
_exptl_crystal_size_min          0.0514
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.7
_refine_ls_extinction_coef       4.62E-8
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1791
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      F(sin\s/\l)
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1791
_reflns_number_total             5017
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1046.cif
_cod_data_source_block           du1046_structure_1_of_1
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2001132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,1/4+z
y,-x,3/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca(1) .1374(2) .2313(2) .000
Ca(2) .1591(2) .5447(2) .24262(5)
Ca(3) .7895(2) .7337(2) .13802(4)
Ca(4) .3627(2) .1054(2) .13548(4)
P(1) .6213(2) .3078(2) .02345(6)
P(2) .8673(2) .2534(2) .12431(5)
P(3) .0463(2) .7148(2) .01863(6)
P(4) .2873(2) .6462(2) .12074(5)
O(1) .4607(6) .1584(6) .0426(2)
O(2) .7727(6) .1984(6) -.0133(2)
O(3) .5303(7) .4921(6) -.0001(2)
O(4) .7395(6) .3776(6) .0789(2)
O(5) .7364(6) .0873(6) .1469(2)
O(6) 1.0519(6) .1769(6) .0953(2)
O(7) .8994(6) .4088(6) .1695(2)
O(8) -.1463(6) .7907(6) .0433(2)
O(9) .1855(6) .8795(6) -.0011(2)
O(10) .0229(6) .5542(6) -.0249(2)
O(11) .1582(6) .5873(6) .0666(2)
O(12) .3450(7) .4526(6) .1474(2)
O(13) .4622(6) .7756(6) .1015(2)
O(14) .1474(6) .7722(6) .1572(2)
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
O(1) P(1) O(2) 109.0(3) yes
O(1) P(1) O(3) 111.6(3) yes
O(1) P(1) O(4) 106.2(2) yes
O(2) P(1) O(3) 116.4(3) yes
O(2) P(1) O(4) 107.1(2) yes
O(3) P(1) O(4) 106.0(2) yes
O(4) P(2) O(5) 108.3(2) yes
O(4) P(2) O(6) 107.0(2) yes
O(4) P(2) O(7) 102.1(2) yes
O(5) P(2) O(6) 113.0(3) yes
O(5) P(2) O(7) 108.9(2) yes
O(6) P(2) O(7) 116.7(2) yes
O(8) P(3) O(9) 113.8(3) yes
O(8) P(3) O(10) 115.2(3) yes
O(8) P(3) O(11) 106.8(2) yes
O(9) P(3) O(10) 111.1(3) yes
O(9) P(3) O(11) 108.8(2) yes
O(10) P(3) O(11) 99.9(2) yes
O(11) P(4) O(12) 106.0(2) yes
O(11) P(4) O(13) 107.6(2) yes
O(11) P(4) O(14) 105.8(2) yes
O(12) P(4) O(13) 115.1(3) yes
O(12) P(4) O(14) 112.6(2) yes
O(13) P(4) O(14) 109.2(2) yes
P(1) O(4) P(2) 131.9(3) yes
P(3) O(11) P(4) 134.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) O(1) . . 1.537(5) yes
P(1) O(2) . . 1.533(5) yes
P(1) O(3) . . 1.487(5) yes
P(1) O(4) . . 1.625(4) yes
O(1) O(2) . . 2.499(6) yes
O(1) O(3) . . 2.501(6) yes
O(2) O(3) . . 2.566(6) yes
O(1) O(4) . . 2.529(6) yes
O(2) O(4) . . 2.540(6) yes
O(3) O(4) . . 2.487(6) yes
P(2) O(4) . . 1.619(4) yes
P(2) O(5) . . 1.516(4) yes
P(2) O(6) . . 1.508(4) yes
P(2) O(7) . . 1.522(4) yes
O(4) O(5) . . 2.541(6) yes
O(4) O(6) . . 2.514(6) yes
O(5) O(6) . . 2.521(6) yes
O(4) O(7) . . 2.443(6) yes
O(5) O(7) . . 2.471(6) yes
O(6) O(7) . . 2.579(6) yes
P(3) O(8) . . 1.507(4) yes
P(3) O(9) . . 1.518(5) yes
P(3) O(10) . . 1.511(4) yes
P(3) O(1) . . 1.621(4) yes
O(8) O(9) . . 2.534(6) yes
O(8) O(10) . . 2.548(6) yes
O(9) O(10) . . 2.498(6) yes
O(8) O(11) . . 2.512(6) yes
O(9) O(11) . . 2.554(16) yes
O(10) O(11) . . 2.398(6) yes
P(4) O(11) . . 1.615(4) yes
P(4) O(12) . . 1.497(5) yes
P(4) O(13) . . 1.527(4) yes
P(4) O(14) . . 1.536(4) yes
O(11) O(12) . . 2.486(6) yes
O(11) O(13) . . 2.535(6) yes
O(12) O(13) . . 2.551(6) yes
O(11) O(14) . . 2.514(6) yes
O(12) O(14) . . 2.524(6) yes
O(13) O(14) . . 2.498(6) yes
Ca(1) O(1) . . 2.443(5) yes
Ca(1) O(2) . 1_455 2.469(5) yes
Ca(1) O(5) . 4_564 2.522(4) yes
Ca(1) O(6) . 1_455 2.400(4) yes
Ca(1) O(7) . 4_564 2.799(4) yes
Ca(1) O(9) . 1_545 2.374(5) yes
Ca(1) O(10) . . 2.368(5) yes
Ca(1) O(11) . . 2.876(5) yes
Ca(2) O(1) . 3_555 2.505(4) yes
Ca(2) O(2) . 3_555 2.839(5) yes
Ca(2) O(3) . 3_655 2.340(5) yes
Ca(2) O(7) . 1_455 2.638(4) yes
Ca(2) O(8) . 3_565 2.424(4) yes
Ca(2) O(9) . 3_655 2.421(5) yes
Ca(2) O(12) . . 2.684(5) yes
Ca(2) O(13) . 3_655 2.722(5) yes
Ca(2) O(14) . . 2.564(4) yes
Ca(3) O(2) . 3_655 2.397(5) yes
Ca(3) O(4) . . 2.796(4) yes
Ca(3) O(5) . 1_565 2.400(5) yes
Ca(3) O(7) . . 2.416(4) yes
Ca(3) O(8) . 1_655 2.358(4) yes
Ca(3) O(13) . . 2.376(5) yes
Ca(3) O(14) . 1_655 2.451(4) yes
Ca(4) O(1) . . 2.364(4) yes
Ca(4) O(5) . . 2.516(4) yes
Ca(4) O(6) . 1_455 2.343(5) yes
Ca(4) O(10) . 3_655 2.301(4) yes
Ca(4) O(12) . . 2.342(5) yes
Ca(4) O(13) . 1_545 2.445(5) yes
Ca(4) O(14) . 1_545 2.704(4) yes
P(1) P(2) . . 2.961(2) yes
P(3) P(4) . . 2.981(2) yes
