#------------------------------------------------------------------------------
#$Date: 2021-11-19 01:58:09 +0200 (Fri, 19 Nov 2021) $
#$Revision: 270752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708870.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_7708870
loop_
_publ_author_name
'Huang, Xing'
'Zhao, Zhiying'
'Wang, Yanqi'
'Zhang, Mengsi'
'He, Zhangzhen'
_publ_section_title
;
 Synthesis, structure and magnetic properties of two new spin-chain
 compounds Ca2Ni(HSeO3)2(SeO3)2 and Na2Cu(SeO3)2·2H2O
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03058B
_journal_year                    2021
_chemical_formula_moiety         'Cu H4 Na2 O8 Se2'
_chemical_formula_sum            'Cu H4 Na2 O8 Se2'
_chemical_formula_weight         399.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.914(2)
_cell_angle_beta                 104.661(2)
_cell_angle_gamma                105.325(2)
_cell_formula_units_Z            1
_cell_length_a                   5.19270(10)
_cell_length_b                   5.9081(2)
_cell_length_c                   7.5358(2)
_cell_measurement_reflns_used    2795
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.7600
_cell_measurement_theta_min      3.7590
_cell_volume                     203.670(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712795000
_diffrn_orient_matrix_UB_12      -0.0495073000
_diffrn_orient_matrix_UB_13      0.0658853000
_diffrn_orient_matrix_UB_21      -0.1247278000
_diffrn_orient_matrix_UB_22      -0.1055324000
_diffrn_orient_matrix_UB_23      -0.0306817000
_diffrn_orient_matrix_UB_31      0.0448667000
_diffrn_orient_matrix_UB_32      -0.0615929000
_diffrn_orient_matrix_UB_33      -0.0730462000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3242
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.140
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            bluish
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_density_diffrn    3.257
_exptl_crystal_description       prism
_exptl_crystal_F_000             187
_refine_diff_density_max         0.510
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+0.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1362
_reflns_number_total             1425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03058b2.cif
_cod_data_source_block           nacuseo
_cod_original_cell_volume        203.670(10)
_cod_database_code               7708870
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 92.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.06
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.458
_oxdiff_exptl_absorpt_empirical_full_min 0.667
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 1.05370(3) 0.93151(3) 0.73420(2) 0.01280(5) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 1.000000 0.500000 0.01274(6) Uani 1 2 d S T P . .
Na1 Na 0.32005(15) 0.51253(13) 0.66708(11) 0.02049(14) Uani 1 1 d . . . . .
O1 O 1.1143(2) 0.7416(2) 0.86009(17) 0.0214(2) Uani 1 1 d . . . . .
O2 O 0.6940(2) 0.8035(2) 0.62531(17) 0.0154(2) Uani 1 1 d . . . . .
O3 O 1.1507(2) 0.8153(2) 0.53926(16) 0.01493(19) Uani 1 1 d . . . . .
O4 O 0.6508(3) 0.3464(3) 0.8085(2) 0.0237(2) Uani 1 1 d . . . . .
H4B H 0.719(6) 0.302(5) 0.897(4) 0.034(7) Uiso 1 1 d . . . . .
H4A H 0.784(7) 0.451(6) 0.825(4) 0.044(8) Uiso 1 1 d . . . . .
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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
Na1 Se1 Na1 68.36(2) 1_655 2_666 ?
O1 Se1 Na1 94.30(5) . 2_666 ?
O1 Se1 Na1 48.48(4) . 1_655 ?
O1 Se1 O2 100.97(6) . . ?
O1 Se1 O3 100.02(6) . . ?
O2 Se1 Na1 109.34(4) . 1_655 ?
O2 Se1 Na1 50.23(4) . 2_666 ?
O2 Se1 O3 98.77(5) . . ?
O3 Se1 Na1 50.65(4) . 2_666 ?
O3 Se1 Na1 51.76(4) . 1_655 ?
Na1 Cu1 Na1 180.0 1_565 2_666 ?
Na1 Cu1 Na1 61.19(2) . 2_666 ?
Na1 Cu1 Na1 118.81(2) 2_676 2_666 ?
Na1 Cu1 Na1 61.19(2) 2_676 1_565 ?
Na1 Cu1 Na1 180.00(2) . 2_676 ?
Na1 Cu1 Na1 118.81(2) . 1_565 ?
O2 Cu1 Na1 137.42(3) 2_676 . ?
O2 Cu1 Na1 134.63(4) . 1_565 ?
O2 Cu1 Na1 45.37(4) . 2_666 ?
O2 Cu1 Na1 42.58(3) . . ?
O2 Cu1 Na1 134.63(4) 2_676 2_666 ?
O2 Cu1 Na1 42.58(3) 2_676 2_676 ?
O2 Cu1 Na1 137.42(3) . 2_676 ?
O2 Cu1 Na1 45.37(4) 2_676 1_565 ?
O2 Cu1 O2 180.00(4) 2_676 . ?
O2 Cu1 O3 87.93(4) 2_676 2_776 ?
O2 Cu1 O3 92.07(4) 2_676 1_455 ?
O2 Cu1 O3 92.07(4) . 2_776 ?
O2 Cu1 O3 87.93(4) . 1_455 ?
O3 Cu1 Na1 134.33(3) 1_455 2_676 ?
O3 Cu1 Na1 95.93(3) 1_455 2_666 ?
O3 Cu1 Na1 84.07(3) 1_455 1_565 ?
O3 Cu1 Na1 134.33(3) 2_776 . ?
O3 Cu1 Na1 45.67(3) 2_776 2_676 ?
O3 Cu1 Na1 45.67(3) 1_455 . ?
O3 Cu1 Na1 84.07(3) 2_776 2_666 ?
O3 Cu1 Na1 95.93(3) 2_776 1_565 ?
O3 Cu1 O3 180.0 2_776 1_455 ?
Se1 Na1 Se1 111.65(2) 1_455 2_666 ?
Se1 Na1 Cu1 167.95(3) 1_455 1_545 ?
Se1 Na1 Cu1 56.366(13) 2_666 1_545 ?
Se1 Na1 Cu1 100.71(2) 2_666 . ?
Se1 Na1 Cu1 59.274(12) 1_455 . ?
Se1 Na1 Na1 68.61(3) 2_666 2_666 ?
Se1 Na1 Na1 54.87(2) 2_666 2_566 ?
Se1 Na1 Na1 56.780(18) 1_455 2_566 ?
Se1 Na1 Na1 117.74(3) 1_455 2_666 ?
Cu1 Na1 Cu1 118.81(2) . 1_545 ?
Cu1 Na1 Na1 73.61(2) . 2_566 ?
Cu1 Na1 Na1 58.962(19) 1_545 2_666 ?
Cu1 Na1 Na1 111.22(3) 1_545 2_566 ?
Cu1 Na1 Na1 59.847(19) . 2_666 ?
Na1 Na1 Na1 94.66(4) 2_666 2_566 ?
O1 Na1 Se1 122.56(4) 1_455 2_666 ?
O1 Na1 Se1 31.72(3) 1_455 1_455 ?
O1 Na1 Cu1 88.14(3) 1_455 . ?
O1 Na1 Cu1 153.05(4) 1_455 1_545 ?
O1 Na1 Na1 74.69(4) 1_455 2_566 ?
O1 Na1 Na1 147.99(5) 1_455 2_666 ?
O1 Na1 O2 154.18(5) 1_455 2_666 ?
O1 Na1 O3 64.65(4) 1_455 1_455 ?
O1 Na1 O3 92.69(4) 1_455 2_666 ?
O2 Na1 Se1 134.58(4) 2_666 1_455 ?
O2 Na1 Se1 87.01(3) . 1_455 ?
O2 Na1 Se1 110.88(4) . 2_666 ?
O2 Na1 Se1 31.75(3) 2_666 2_666 ?
O2 Na1 Cu1 96.18(3) . 1_545 ?
O2 Na1 Cu1 34.40(2) 2_666 1_545 ?
O2 Na1 Cu1 94.69(3) 2_666 . ?
O2 Na1 Cu1 34.36(3) . . ?
O2 Na1 Na1 81.50(4) 2_666 2_566 ?
O2 Na1 Na1 45.50(3) . 2_666 ?
O2 Na1 Na1 42.76(3) 2_666 2_666 ?
O2 Na1 Na1 105.95(4) . 2_566 ?
O2 Na1 O1 107.62(5) . 1_455 ?
O2 Na1 O2 88.26(4) . 2_666 ?
O2 Na1 O3 138.02(5) . 2_666 ?
O2 Na1 O3 69.17(4) . 1_455 ?
O2 Na1 O3 62.73(4) 2_666 2_666 ?
O3 Na1 Se1 91.58(3) 1_455 2_666 ?
O3 Na1 Se1 32.07(3) 2_666 2_666 ?
O3 Na1 Se1 33.05(3) 1_455 1_455 ?
O3 Na1 Se1 92.76(3) 2_666 1_455 ?
O3 Na1 Cu1 138.39(4) 1_455 1_545 ?
O3 Na1 Cu1 35.03(3) 1_455 . ?
O3 Na1 Cu1 114.05(3) 2_666 . ?
O3 Na1 Cu1 77.08(3) 2_666 1_545 ?
O3 Na1 Na1 100.25(4) 2_666 2_666 ?
O3 Na1 Na1 86.39(4) 1_455 2_666 ?
O3 Na1 Na1 44.54(3) 1_455 2_566 ?
O3 Na1 Na1 43.92(3) 2_666 2_566 ?
O3 Na1 O2 104.50(4) 1_455 2_666 ?
O3 Na1 O3 88.46(4) 1_455 2_666 ?
O4 Na1 Se1 145.95(5) . 1_455 ?
O4 Na1 Se1 101.45(4) . 2_666 ?
O4 Na1 Cu1 45.99(4) . 1_545 ?
O4 Na1 Cu1 123.00(4) . . ?
O4 Na1 Na1 81.20(4) . 2_666 ?
O4 Na1 Na1 155.18(6) . 2_566 ?
O4 Na1 O1 120.58(5) . 1_455 ?
O4 Na1 O2 78.94(5) . 2_666 ?
O4 Na1 O2 88.64(5) . . ?
O4 Na1 O3 112.44(5) . 2_666 ?
O4 Na1 O3 157.22(5) . 1_455 ?
Se1 O1 Na1 99.80(6) . 1_655 ?
Se1 O2 Cu1 117.35(6) . . ?
Se1 O2 Na1 98.02(5) . 2_666 ?
Se1 O2 Na1 135.64(6) . . ?
Cu1 O2 Na1 100.23(5) . 2_666 ?
Cu1 O2 Na1 103.05(4) . . ?
Na1 O2 Na1 91.74(4) . 2_666 ?
Se1 O3 Cu1 122.42(6) . 1_655 ?
Se1 O3 Na1 97.27(5) . 2_666 ?
Se1 O3 Na1 95.19(5) . 1_655 ?
Cu1 O3 Na1 99.30(4) 1_655 1_655 ?
Cu1 O3 Na1 137.24(6) 1_655 2_666 ?
Na1 O3 Na1 91.54(4) 1_655 2_666 ?
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
Se1 Na1 3.1398(7) 1_655 ?
Se1 Na1 3.2118(8) 2_666 ?
Se1 O1 1.6752(11) . ?
Se1 O2 1.7067(11) . ?
Se1 O3 1.7193(11) . ?
Cu1 Na1 3.4161(7) . ?
Cu1 Na1 3.4162(7) 2_676 ?
Cu1 Na1 3.4475(7) 1_565 ?
Cu1 Na1 3.4475(7) 2_666 ?
Cu1 O2 1.9793(10) . ?
Cu1 O2 1.9793(10) 2_676 ?
Cu1 O3 1.9871(10) 1_455 ?
Cu1 O3 1.9871(10) 2_776 ?
Na1 Na1 3.5686(14) 2_566 ?
Na1 Na1 3.4936(14) 2_666 ?
Na1 O1 2.3857(14) 1_455 ?
Na1 O2 2.3729(13) . ?
Na1 O2 2.4930(14) 2_666 ?
Na1 O3 2.4761(12) 1_455 ?
Na1 O3 2.5040(14) 2_666 ?
Na1 O4 2.3488(14) . ?
