#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/80/2238074.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_2238074
loop_
_publ_author_name
'Bourguiba Fakhar, Noura'
'Zid, Mohamed Faouzi'
'Driss, Ahmed'
_publ_section_title
;
 Na₇Cr₄(P₂O₇)₄PO₄
;
_journal_coeditor_code           WM2734
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i27
_journal_page_last               i28
_journal_paper_doi               10.1107/S1600536813008726
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Na7 Cr4 (P2 O7)4 P O4'
_chemical_formula_moiety         'Cr4 Na7 O32 P9'
_chemical_formula_sum            'Cr4 Na7 O32 P9'
_chemical_formula_weight         1159.66
_chemical_name_systematic
;
Heptasodium tetrachromium(III) tetrakis(diphosphate) orthophosphate
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.058(2)
_cell_length_b                   14.058(2)
_cell_length_c                   6.3103(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1247.1(3)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3276
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.264
_refine_ls_abs_structure_details 'Flack (1983), 1349 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                1277
_reflns_number_total             1349
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2734.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -4 2 n'
_cod_database_code               2238074
_cod_database_fobs_code          2238074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y, x, -z'
'y, -x, -z'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cr Cr1 0.69014(3) 0.38036(3) 0.12660(8) 0.00602(13) Uani d . 1 1
P P1 0.74875(6) 0.38494(6) 0.64161(12) 0.00652(18) Uani d . 1 1
P P2 0.55451(6) 0.20026(6) 0.10207(12) 0.00729(17) Uani d . 1 1
P P3 0.5000 0.5000 0.0000 0.0061(3) Uani d S 1 4
Na Na1 0.75651(11) 0.59258(11) 0.3964(2) 0.0183(3) Uani d . 1 1
Na Na2 0.5141(6) -0.0143(7) 0.8247(4) 0.0306(19) Uani d P 0.50 1
Na Na3 0.5000 0.5000 0.5000 0.0371(9) Uani d S 1 4
O O1 0.68067(16) 0.35965(16) 0.8190(3) 0.0105(5) Uani d . 1 1
O O2 0.74924(16) 0.50631(17) 0.0806(3) 0.0093(4) Uani d . 1 1
O O3 0.64622(16) 0.24863(16) 0.1722(4) 0.0126(5) Uani d . 1 1
O O4 0.69139(17) 0.39839(19) 0.4399(3) 0.0147(5) Uani d . 1 1
O O5 0.56956(18) 0.09593(15) 0.0691(4) 0.0151(5) Uani d . 1 1
O O6 0.82198(16) 0.33400(16) 0.1196(4) 0.0129(5) Uani d . 1 1
O O7 0.79078(18) 0.48798(18) 0.6892(4) 0.0156(6) Uani d . 1 1
O O8 0.56314(15) 0.43921(15) 0.1477(3) 0.0098(4) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
9 -2 -2
7 -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
O6 Cr1 O1 . 1_554 89.58(10)
O6 Cr1 O8 . . 173.94(10)
O1 Cr1 O8 1_554 . 93.87(10)
O6 Cr1 O3 . . 89.26(10)
O1 Cr1 O3 1_554 . 89.08(10)
O8 Cr1 O3 . . 95.77(9)
O6 Cr1 O2 . . 84.11(9)
O1 Cr1 O2 1_554 . 90.93(9)
O8 Cr1 O2 . . 90.84(9)
O3 Cr1 O2 . . 173.37(10)
O6 Cr1 O4 . . 93.21(10)
O1 Cr1 O4 1_554 . 176.41(10)
O8 Cr1 O4 . . 83.55(9)
O3 Cr1 O4 . . 88.70(10)
O2 Cr1 O4 . . 91.60(10)
O6 P1 O1 8_545 . 115.82(13)
O6 P1 O4 8_545 . 114.92(14)
O1 P1 O4 . . 108.24(13)
O6 P1 O7 8_545 . 104.97(13)
O1 P1 O7 . . 107.96(13)
O4 P1 O7 . . 104.00(14)
O5 P2 O2 . 7_565 114.64(13)
O5 P2 O3 . . 111.00(14)
O2 P2 O3 7_565 . 113.01(13)
O5 P2 O7 . 7_566 105.71(14)
O2 P2 O7 7_565 7_566 108.91(13)
O3 P2 O7 . 7_566 102.57(13)
O8 P3 O8 7_565 6_655 105.79(16)
O8 P3 O8 7_565 . 111.34(8)
O8 P3 O8 6_655 . 111.34(8)
O8 P3 O8 7_565 3_665 111.34(8)
O8 P3 O8 6_655 3_665 111.34(8)
O8 P3 O8 . 3_665 105.79(16)
O2 Na1 O7 . . 110.26(10)
O2 Na1 O5 . 4_655 97.43(9)
O7 Na1 O5 . 4_655 75.20(9)
O2 Na1 O1 . 6_656 76.17(8)
O7 Na1 O1 . 6_656 149.73(10)
O5 Na1 O1 4_655 6_656 134.49(10)
O2 Na1 O3 . 4_655 108.46(9)
O7 Na1 O3 . 4_655 122.20(10)
O5 Na1 O3 4_655 4_655 58.61(8)
O1 Na1 O3 6_656 4_655 80.42(8)
O2 Na1 O4 . 6_656 122.82(9)
O7 Na1 O4 . 6_656 100.16(9)
O5 Na1 O4 4_655 6_656 137.47(10)
O1 Na1 O4 6_656 6_656 55.52(7)
O3 Na1 O4 4_655 6_656 92.97(8)
O2 Na1 O3 . 6_656 163.67(10)
O7 Na1 O3 . 6_656 55.20(8)
O5 Na1 O3 4_655 6_656 86.26(8)
O1 Na1 O3 6_656 6_656 112.39(8)
O3 Na1 O3 4_655 6_656 87.08(7)
O4 Na1 O3 6_656 6_656 59.27(7)
O2 Na1 O4 . . 64.97(8)
O7 Na1 O4 . . 54.17(8)
O5 Na1 O4 4_655 . 108.96(9)
O1 Na1 O4 6_656 . 108.52(9)
O3 Na1 O4 4_655 . 166.12(9)
O4 Na1 O4 6_656 . 100.85(10)
O3 Na1 O4 6_656 . 98.76(8)
O5 Na2 O5 3_656 8_545 178.4(3)
O5 Na2 O5 3_656 1_556 93.46(16)
O5 Na2 O5 8_545 1_556 87.5(4)
O5 Na2 O5 3_656 5 87.6(4)
O5 Na2 O5 8_545 5 90.98(15)
O5 Na2 O5 1_556 5 153.1(3)
O5 Na2 O7 3_656 4_646 123.3(2)
O5 Na2 O7 8_545 4_646 58.2(2)
O5 Na2 O7 1_556 4_646 71.2(3)
O5 Na2 O7 5 4_646 129.47(19)
O8 Na3 O8 6_656 3_665 139.91(6)
O8 Na3 O8 6_656 . 139.91(6)
O8 Na3 O8 3_665 . 57.99(9)
O8 Na3 O8 6_656 7_566 57.99(9)
O8 Na3 O8 3_665 7_566 139.91(6)
O8 Na3 O8 . 7_566 139.91(6)
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
Cr1 O6 . 1.965(2) y
Cr1 O1 1_554 1.967(2) y
Cr1 O8 . 1.972(2) y
Cr1 O3 . 1.973(2) y
Cr1 O2 . 1.977(2) y
Cr1 O4 . 1.993(2) y
P1 O6 8_545 1.496(2) y
P1 O1 . 1.515(2) y
P1 O4 . 1.518(2) y
P1 O7 . 1.593(3) y
P2 O5 . 1.496(2) y
P2 O2 7_565 1.514(2) y
P2 O3 . 1.523(2) y
P2 O7 7_566 1.620(2) y
P3 O8 7_565 1.545(2) n
P3 O8 6_655 1.545(2) n
P3 O8 . 1.545(2) y
P3 O8 3_665 1.545(2) n
Na1 O2 . 2.335(2) n
Na1 O7 . 2.410(3) n
Na1 O5 4_655 2.455(3) n
Na1 O1 6_656 2.459(3) n
Na1 O3 4_655 2.621(3) n
Na1 O4 6_656 2.782(3) n
Na1 O3 6_656 2.826(3) n
Na1 O4 . 2.892(3) n
Na2 O5 3_656 2.254(9) n
Na2 O5 8_545 2.305(9) n
Na2 O5 1_556 2.321(10) n
Na2 O5 5 2.366(9) n
Na2 O7 4_646 2.744(9) n
Na3 O8 6_656 2.542(2) n
Na3 O8 3_665 2.542(2) n
Na3 O8 . 2.542(2) n
Na3 O8 7_566 2.542(2) n
