#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:03:25 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039114.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_7039114
loop_
_publ_author_name
'Tang, Yingying'
'Guo, Wenbin'
'Zhang, Suyun'
'Xiang, Hongping'
'Cui, Meiyan'
'He, Zhangzhen'
_publ_section_title
;
 Na2Cu7(SeO3)4O2Cl4: a selenite chloride compound with Cu7 units showing
 spin-frustration and a magnetization plateau.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8324
_journal_page_last               8326
_journal_paper_doi               10.1039/c6dt01120a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Cl4 Cu7 Na2 O14 Se4'
_chemical_formula_sum            'Cl4 Cu7 Na2 O14 Se4'
_chemical_formula_weight         1172.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.335(7)
_cell_angle_beta                 106.166(3)
_cell_angle_gamma                105.161(7)
_cell_formula_units_Z            1
_cell_length_a                   7.446(2)
_cell_length_b                   8.349(3)
_cell_length_c                   9.137(3)
_cell_measurement_reflns_used    1628
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.6041
_cell_volume                     469.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5788
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    16.215
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             541
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0161P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                1887
_reflns_number_total             2149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01120a1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039114.cif.
;
_cod_original_cell_volume        469.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.19617(6) 0.79530(5) 0.96083(5) 0.01168(10) Uani 1 1 d .
Se2 Se -0.80201(6) 0.08221(5) 0.38936(5) 0.01193(10) Uani 1 1 d .
Cu1 Cu -0.5000 0.5000 0.5000 0.01222(15) Uani 1 2 d S
Cu2 Cu -0.44494(7) 0.33564(6) 0.77772(6) 0.01386(12) Uani 1 1 d .
Cu3 Cu 0.17130(7) 0.44376(6) 0.64734(6) 0.01355(12) Uani 1 1 d .
Cu4 Cu -0.60675(7) 0.25741(6) 0.13585(6) 0.01412(12) Uani 1 1 d .
Cl1 Cl -0.23844(15) 0.61208(12) 1.03522(12) 0.0193(2) Uani 1 1 d .
Na Na -0.2992(3) 0.0909(2) 0.3170(2) 0.0232(4) Uani 1 1 d .
O1 O -0.4555(4) 0.5106(3) 0.3064(3) 0.0102(5) Uani 1 1 d .
O2 O -0.6499(4) 0.2332(3) 0.3428(3) 0.0190(6) Uani 1 1 d .
O3 O -0.6331(4) 0.1085(3) 0.5715(3) 0.0169(6) Uani 1 1 d .
O4 O -0.9407(4) 0.1976(3) 0.4591(3) 0.0200(7) Uani 1 1 d .
O5 O 0.3797(4) 0.8411(3) 1.1441(3) 0.0175(6) Uani 1 1 d .
O6 O 0.2947(4) 0.7100(3) 0.8154(3) 0.0126(6) Uani 1 1 d .
O7 O 0.2419(4) 1.0060(3) 0.9642(3) 0.0195(7) Uani 1 1 d .
Cl2 Cl -0.15313(15) 0.40924(13) 0.62098(13) 0.0204(2) Uani 1 1 d .
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
O5 Se1 O7 103.66(12) . .
O5 Se1 O6 101.13(13) . .
O7 Se1 O6 97.45(13) . .
O5 Se1 Na 122.01(10) . 2_566
O7 Se1 Na 53.95(10) . 2_566
O6 Se1 Na 46.16(9) . 2_566
O4 Se2 O3 102.87(13) . .
O4 Se2 O2 102.56(13) . .
O3 Se2 O2 101.14(13) . .
O4 Se2 Na 99.64(10) . 2_456
O3 Se2 Na 33.37(9) . 2_456
O2 Se2 Na 133.26(10) . 2_456
O1 Cu1 O1 180.000(1) 2_466 .
O1 Cu1 O2 96.88(10) 2_466 .
O1 Cu1 O2 83.12(10) . .
O1 Cu1 O2 83.12(10) 2_466 2_466
O1 Cu1 O2 96.88(10) . 2_466
O2 Cu1 O2 180.00(11) . 2_466
O1 Cu1 Cu4 39.09(7) 2_466 2_466
O1 Cu1 Cu4 140.91(7) . 2_466
O2 Cu1 Cu4 135.92(7) . 2_466
O2 Cu1 Cu4 44.08(7) 2_466 2_466
O1 Cu1 Cu4 140.91(7) 2_466 .
O1 Cu1 Cu4 39.09(7) . .
O2 Cu1 Cu4 44.08(7) . .
O2 Cu1 Cu4 135.92(7) 2_466 .
Cu4 Cu1 Cu4 180.0 2_466 .
O1 Cu2 O3 93.08(11) 2_466 .
O1 Cu2 O5 172.60(11) 2_466 2_567
O3 Cu2 O5 82.30(11) . 2_567
O1 Cu2 Cl1 85.83(8) 2_466 .
O3 Cu2 Cl1 175.32(9) . .
O5 Cu2 Cl1 98.31(8) 2_567 .
O1 Cu2 Na 126.74(8) 2_466 2_456
O3 Cu2 Na 43.33(8) . 2_456
O5 Cu2 Na 46.43(9) 2_567 2_456
Cl1 Cu2 Na 134.76(4) . 2_456
O4 Cu3 O1 96.34(11) 1_655 2_566
O4 Cu3 O6 171.20(11) 1_655 .
O1 Cu3 O6 81.37(10) 2_566 .
O4 Cu3 Cl2 88.66(9) 1_655 .
O1 Cu3 Cl2 174.30(8) 2_566 .
O6 Cu3 Cl2 94.09(8) . .
O4 Cu3 Na 38.68(9) 1_655 .
O1 Cu3 Na 134.27(8) 2_566 .
O6 Cu3 Na 141.34(8) . .
Cl2 Cu3 Na 51.12(4) . .
O4 Cu3 Na 134.42(9) 1_655 2_566
O1 Cu3 Na 86.16(7) 2_566 2_566
O6 Cu3 Na 37.20(8) . 2_566
Cl2 Cu3 Na 92.29(4) . 2_566
Na Cu3 Na 117.55(3) . 2_566
O7 Cu4 O1 179.41(10) 1_444 .
O7 Cu4 O2 100.13(11) 1_444 .
O1 Cu4 O2 80.38(10) . .
O7 Cu4 O6 102.68(11) 1_444 2_566
O1 Cu4 O6 77.44(10) . 2_566
O2 Cu4 O6 104.77(11) . 2_566
O7 Cu4 Cl1 94.86(8) 1_444 2_466
O1 Cu4 Cl1 84.58(8) . 2_466
O2 Cu4 Cl1 128.94(9) . 2_466
O6 Cu4 Cl1 119.01(7) 2_566 2_466
O7 Cu4 Cu1 141.31(8) 1_444 .
O1 Cu4 Cu1 39.19(7) . .
O2 Cu4 Cu1 41.24(7) . .
O6 Cu4 Cu1 92.55(7) 2_566 .
Cl1 Cu4 Cu1 108.54(4) 2_466 .
O7 Cu4 Na 84.94(9) 1_444 .
O1 Cu4 Na 95.53(8) . .
O2 Cu4 Na 67.36(9) . .
O6 Cu4 Na 45.26(7) 2_566 .
Cl1 Cu4 Na 163.17(4) 2_466 .
Cu1 Cu4 Na 81.01(4) . .
Cu2 Cl1 Cu4 80.99(4) . 2_466
O3 Na O6 169.08(12) 2_456 2_566
O3 Na O4 93.91(11) 2_456 1_655
O6 Na O4 96.71(11) 2_566 1_655
O3 Na O5 67.56(10) 2_456 1_444
O6 Na O5 103.79(11) 2_566 1_444
O4 Na O5 149.32(12) 1_655 1_444
O3 Na O7 121.72(11) 2_456 2_566
O6 Na O7 61.87(9) 2_566 2_566
O4 Na O7 85.71(11) 1_655 2_566
O5 Na O7 84.16(10) 1_444 2_566
O3 Na Cl2 95.26(9) 2_456 .
O6 Na Cl2 86.03(8) 2_566 .
O4 Na Cl2 69.89(8) 1_655 .
O5 Na Cl2 133.40(11) 1_444 .
O7 Na Cl2 137.26(9) 2_566 .
O3 Na Se1 153.33(10) 2_456 2_566
O6 Na Se1 31.64(6) 2_566 2_566
O4 Na Se1 84.56(8) 1_655 2_566
O5 Na Se1 101.14(8) 1_444 2_566
O7 Na Se1 31.63(6) 2_566 2_566
Cl2 Na Se1 109.01(6) . 2_566
O3 Na Cu2 36.18(7) 2_456 2_456
O6 Na Cu2 138.15(8) 2_566 2_456
O4 Na Cu2 115.04(8) 1_655 2_456
O5 Na Cu2 37.03(6) 1_444 2_456
O7 Na Cu2 92.71(7) 2_566 2_456
Cl2 Na Cu2 129.08(6) . 2_456
Se1 Na Cu2 121.85(5) 2_566 2_456
O3 Na Cu4 128.71(10) 2_456 .
O6 Na Cu4 40.41(7) 2_566 .
O4 Na Cu4 134.34(8) 1_655 .
O5 Na Cu4 73.21(8) 1_444 .
O7 Na Cu4 84.39(7) 2_566 .
Cl2 Na Cu4 88.36(5) . .
Se1 Na Cu4 64.71(3) 2_566 .
Cu2 Na Cu4 109.87(5) 2_456 .
O3 Na Se2 24.24(7) 2_456 2_456
O6 Na Se2 163.37(8) 2_566 2_456
O4 Na Se2 71.58(8) 1_655 2_456
O5 Na Se2 91.77(8) 1_444 2_456
O7 Na Se2 126.76(8) 2_566 2_456
Cl2 Na Se2 78.92(5) . 2_456
Se1 Na Se2 150.75(6) 2_566 2_456
Cu2 Na Se2 58.44(3) 2_456 2_456
Cu4 Na Se2 144.54(6) . 2_456
O3 Na Cu3 101.14(8) 2_456 .
O6 Na Cu3 86.85(8) 2_566 .
O4 Na Cu3 30.56(6) 1_655 .
O5 Na Cu3 167.83(9) 1_444 .
O7 Na Cu3 106.36(8) 2_566 .
Cl2 Na Cu3 40.15(3) . .
Se1 Na Cu3 91.02(4) 2_566 .
Cu2 Na Cu3 134.07(5) 2_456 .
Cu4 Na Cu3 113.22(5) . .
Se2 Na Cu3 77.10(4) 2_456 .
O3 Na Cu3 150.33(9) 2_456 2_566
O6 Na Cu3 30.32(6) 2_566 2_566
O4 Na Cu3 82.96(7) 1_655 2_566
O5 Na Cu3 125.34(9) 1_444 2_566
O7 Na Cu3 87.58(7) 2_566 2_566
Cl2 Na Cu3 55.88(4) . 2_566
Se1 Na Cu3 56.01(3) 2_566 2_566
Cu2 Na Cu3 161.98(6) 2_456 2_566
Cu4 Na Cu3 52.20(3) . 2_566
Se2 Na Cu3 133.70(5) 2_456 2_566
Cu3 Na Cu3 62.45(3) . 2_566
Cu1 O1 Cu4 101.72(11) . .
Cu1 O1 Cu2 116.82(13) . 2_466
Cu4 O1 Cu2 108.27(12) . 2_466
Cu1 O1 Cu3 107.67(11) . 2_566
Cu4 O1 Cu3 105.60(12) . 2_566
Cu2 O1 Cu3 115.33(12) 2_466 2_566
Se2 O2 Cu1 122.55(14) . .
Se2 O2 Cu4 140.65(14) . .
Cu1 O2 Cu4 94.67(10) . .
Se2 O3 Cu2 129.10(14) . .
Se2 O3 Na 122.39(14) . 2_456
Cu2 O3 Na 100.48(12) . 2_456
Se2 O4 Cu3 125.06(15) . 1_455
Se2 O4 Na 123.83(13) . 1_455
Cu3 O4 Na 110.76(13) 1_455 1_455
Se1 O5 Cu2 128.27(14) . 2_567
Se1 O5 Na 130.76(14) . 1_666
Cu2 O5 Na 96.54(12) 2_567 1_666
Se1 O6 Cu3 121.28(14) . .
Se1 O6 Cu4 128.16(13) . 2_566
Cu3 O6 Cu4 95.52(10) . 2_566
Se1 O6 Na 102.20(12) . 2_566
Cu3 O6 Na 112.48(12) . 2_566
Cu4 O6 Na 94.33(10) 2_566 2_566
Se1 O7 Cu4 135.11(15) . 1_666
Se1 O7 Na 94.42(11) . 2_566
Cu4 O7 Na 117.73(13) 1_666 2_566
Cu3 Cl2 Na 88.73(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O5 1.681(3) .
Se1 O7 1.690(2) .
Se1 O6 1.724(3) .
Se1 Na 3.2117(18) 2_566
Se2 O4 1.692(3) .
Se2 O3 1.684(3) .
Se2 O2 1.717(3) .
Se2 Na 3.4630(17) 2_456
Cu1 O1 1.915(2) 2_466
Cu1 O1 1.915(2) .
Cu1 O2 1.963(2) .
Cu1 O2 1.963(2) 2_466
Cu1 Cu4 2.9675(9) 2_466
Cu1 Cu4 2.9675(9) .
Cu2 O1 1.912(2) 2_466
Cu2 O3 1.941(3) .
Cu2 O5 1.959(3) 2_567
Cu2 Cl1 2.3625(12) .
Cu2 Na 3.2323(18) 2_456
Cu3 O4 1.930(3) 1_655
Cu3 O1 1.942(3) 2_566
Cu3 O6 1.979(2) .
Cu3 Cl2 2.2890(13) .
Cu3 Na 3.5492(18) .
Cu3 Na 3.622(2) 2_566
Cu4 O7 1.904(2) 1_444
Cu4 O1 1.911(2) .
Cu4 O2 2.071(3) .
Cu4 O6 2.163(3) 2_566
Cu4 Cl1 2.4075(11) 2_466
Cu4 Na 3.3271(18) .
Cl1 Cu4 2.4075(11) 2_466
Na O3 2.256(3) 2_456
Na O6 2.370(3) 2_566
Na O4 2.372(3) 1_655
Na O5 2.357(3) 1_444
Na O7 2.604(3) 2_566
Na Cl2 2.764(2) .
Na Se1 3.2117(18) 2_566
Na Cu2 3.2323(18) 2_456
Na Se2 3.4630(17) 2_456
Na Cu3 3.622(2) 2_566
O1 Cu2 1.912(2) 2_466
O1 Cu3 1.942(3) 2_566
O3 Na 2.256(3) 2_456
O4 Cu3 1.930(3) 1_455
O4 Na 2.372(3) 1_455
O5 Cu2 1.959(3) 2_567
O5 Na 2.357(3) 1_666
O6 Cu4 2.163(3) 2_566
O6 Na 2.370(3) 2_566
O7 Cu4 1.904(2) 1_666
O7 Na 2.604(3) 2_566
