data_nacuseo
_audit_creation_date               2021-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Cu H4 Na2 O8 Se2'
_chemical_formula_sum              'Cu H4 Na2 O8 Se2'
_chemical_formula_weight           399.47
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     5.19270(10)
_cell_length_b                     5.9081(2)
_cell_length_c                     7.5358(2)
_cell_angle_alpha                  103.914(2)
_cell_angle_beta                   104.661(2)
_cell_angle_gamma                  105.325(2)
_cell_volume                       203.670(10)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      2795
_cell_measurement_temperature      293
_cell_measurement_theta_max        32.7600
_cell_measurement_theta_min        3.7590
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_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_absorpt_special_details     ?
_exptl_crystal_colour              bluish
_exptl_crystal_colour_modifier     bluish
_exptl_crystal_density_diffrn      3.257
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               187
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_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_ambient_temperature        293
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_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_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1362
_reflns_number_total               1425
_reflns_odcompleteness_completeness  92.68
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       33.06
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_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)'
_refine_diff_density_max           0.510
_refine_diff_density_min           -1.084
_refine_diff_density_rms           0.197
_refine_ls_extinction_coef         .
_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_R_factor_all            0.0210
_refine_ls_R_factor_gt             0.0192
_refine_ls_restrained_S_all        1.110
_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
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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 ?

_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
