data_ca2ni(hseo3)2(seo3)2
_audit_creation_date               2020-06-10
_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           'Ca2 H2 Ni O12 Se4'
_chemical_formula_sum              'Ca2 H2 Ni O12 Se4'
_chemical_formula_weight           648.73
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Ca' 'Ca' 0.2262 0.3064 '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'
 'Ni' 'Ni' 0.3393 1.1124 '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                     5.2858(2)
_cell_length_b                     7.0398(2)
_cell_length_c                     8.4180(3)
_cell_angle_alpha                  110.413(3)
_cell_angle_beta                   105.027(3)
_cell_angle_gamma                  91.786(2)
_cell_volume                       280.962(18)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      2509
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        32.9330
_cell_measurement_theta_min        2.6520
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      15.654
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.63441
_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              greenish
_exptl_crystal_colour_lustre       ?
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_density_diffrn      3.834
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               302
_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    0.0147
_diffrn_reflns_av_unetI/netI       0.0232
_diffrn_reflns_Laue_measured_fraction_full  0.971
_diffrn_reflns_Laue_measured_fraction_max  0.826
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              3058
_diffrn_reflns_point_group_measured_fraction_full  0.971
_diffrn_reflns_point_group_measured_fraction_max  0.826
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           33.320
_diffrn_reflns_theta_min           2.696
_diffrn_ambient_temperature        293
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.971
_diffrn_measured_fraction_theta_max  0.826
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    5.00    --  -28.00  45.00 180.00  360
  2  ω   -118.00  22.00   0.50    5.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00 -38.00   0.50    5.00    --  -28.00  45.00   0.00  160
;
_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        -0.1292324000
_diffrn_orient_matrix_UB_12        0.0275541000
_diffrn_orient_matrix_UB_13        -0.0069755000
_diffrn_orient_matrix_UB_21        0.0164638000
_diffrn_orient_matrix_UB_22        0.0500853000
_diffrn_orient_matrix_UB_23        -0.0573052000
_diffrn_orient_matrix_UB_31        -0.0518362000
_diffrn_orient_matrix_UB_32        -0.0922076000
_diffrn_orient_matrix_UB_33        -0.0740518000
_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                  1651
_reflns_number_total               1789
_reflns_odcompleteness_completeness  82.59
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       33.24
_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           0.742
_refine_diff_density_min           -1.209
_refine_diff_density_rms           0.223
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.079
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_parameters       92
_refine_ls_number_reflns           1789
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0281
_refine_ls_R_factor_gt             0.0256
_refine_ls_restrained_S_all        1.079
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0387P)²+0.1466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0636
_refine_ls_wR_factor_ref           0.0650
_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 -0.07065(5) 0.23864(4) 0.31915(3) 0.00761(8) Uani 1 1 d . . . . .
 Se2 Se 0.70857(5) 0.18973(4) 0.72458(3) 0.00950(8) Uani 1 1 d . . . . .
 Ni1 Ni 0.500000 0.500000 0.500000 0.00764(11) Uani 1 2 d S T P . .
 Ca1 Ca 0.38290(10) 0.27180(9) 0.04715(7) 0.00887(12) Uani 1 1 d . . . . .
 O1 O 0.6350(4) 0.3716(3) 0.8885(3) 0.0137(4) Uani 1 1 d . . . . .
 O2 O -0.2517(4) 0.4395(3) 0.3333(3) 0.0105(4) Uani 1 1 d . . . . .
 O3 O 0.1953(4) 0.3298(3) 0.2763(3) 0.0108(4) Uani 1 1 d . . . . .
 O4 O 0.5771(4) 0.2353(3) 0.5427(3) 0.0136(4) Uani 1 1 d . . . . .
 O5 O 1.0545(4) 0.2704(4) 0.7739(3) 0.0155(4) Uani 1 1 d . . . . .
 O6 O -0.2516(4) 0.0782(3) 0.1167(3) 0.0146(4) Uani 1 1 d . . . . .
 H5 H 1.096(12) 0.366(9) 0.740(9) 0.065(19) 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 Ca1 3.2597(6) 1_455 ?
 Se1 O2 1.719(2) . ?
 Se1 O3 1.6989(19) . ?
 Se1 O6 1.685(2) . ?
 Se2 Ca1 3.4730(6) 1_556 ?
 Se2 O1 1.665(2) . ?
 Se2 O4 1.653(2) . ?
 Se2 O5 1.793(2) . ?
 Ni1 O2 2.109(2) 2_566 ?
 Ni1 O2 2.109(2) 1_655 ?
 Ni1 O3 2.0758(19) . ?
 Ni1 O3 2.0758(19) 2_666 ?
 Ni1 O4 2.051(2) . ?
 Ni1 O4 2.051(2) 2_666 ?
 Ca1 Ca1 3.8114(12) 2_665 ?
 Ca1 Ca1 3.9361(12) 2_655 ?
 Ca1 O1 2.361(2) 1_554 ?
 Ca1 O1 2.387(2) 2_666 ?
 Ca1 O2 2.527(2) 1_655 ?
 Ca1 O3 2.311(2) . ?
 Ca1 O5 2.493(2) 1_454 ?
 Ca1 O6 2.463(2) 1_655 ?
 Ca1 O6 2.341(2) 2 ?

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
 O2 Se1 Ca1 50.07(7) . 1_455 ?
 O3 Se1 Ca1 110.41(7) . 1_455 ?
 O3 Se1 O2 99.97(10) . . ?
 O6 Se1 Ca1 47.67(8) . 1_455 ?
 O6 Se1 O2 97.58(10) . . ?
 O6 Se1 O3 102.40(10) . . ?
 O1 Se2 Ca1 36.78(8) . 1_556 ?
 O1 Se2 O5 100.58(11) . . ?
 O4 Se2 Ca1 120.73(8) . 1_556 ?
 O4 Se2 O1 106.37(11) . . ?
 O4 Se2 O5 103.12(11) . . ?
 O5 Se2 Ca1 123.28(7) . 1_556 ?
 O2 Ni1 O2 180.0 2_566 1_655 ?
 O3 Ni1 O2 86.65(8) . 1_655 ?
 O3 Ni1 O2 86.65(8) 2_666 2_566 ?
 O3 Ni1 O2 93.35(8) 2_666 1_655 ?
 O3 Ni1 O2 93.35(8) . 2_566 ?
 O3 Ni1 O3 180.00(9) . 2_666 ?
 O4 Ni1 O2 89.04(8) . 1_655 ?
 O4 Ni1 O2 89.04(8) 2_666 2_566 ?
 O4 Ni1 O2 90.96(8) 2_666 1_655 ?
 O4 Ni1 O2 90.96(8) . 2_566 ?
 O4 Ni1 O3 91.30(8) . 2_666 ?
 O4 Ni1 O3 88.70(8) . . ?
 O4 Ni1 O3 88.70(8) 2_666 2_666 ?
 O4 Ni1 O3 91.30(8) 2_666 . ?
 O4 Ni1 O4 180.0 2_666 . ?
 Se1 Ca1 Se2 88.957(15) 1_655 1_554 ?
 Se1 Ca1 Ni1 58.966(10) 1_655 . ?
 Se1 Ca1 Ca1 62.844(15) 1_655 2_655 ?
 Se1 Ca1 Ca1 99.47(2) 1_655 2_665 ?
 Se2 Ca1 Ca1 72.255(16) 1_554 2_655 ?
 Se2 Ca1 Ca1 61.141(15) 1_554 2_665 ?
 Ni1 Ca1 Se2 140.541(17) . 1_554 ?
 Ni1 Ca1 Ca1 99.38(2) . 2_665 ?
 Ni1 Ca1 Ca1 106.92(2) . 2_655 ?
 Ca1 Ca1 Ca1 130.63(3) 2_665 2_655 ?
 O1 Ca1 Se1 89.16(6) 1_554 1_655 ?
 O1 Ca1 Se1 106.08(6) 2_666 1_655 ?
 O1 Ca1 Se2 97.22(5) 2_666 1_554 ?
 O1 Ca1 Se2 24.98(5) 1_554 1_554 ?
 O1 Ca1 Ni1 73.36(5) 2_666 . ?
 O1 Ca1 Ni1 123.54(6) 1_554 . ?
 O1 Ca1 Ca1 164.14(6) 2_666 2_655 ?
 O1 Ca1 Ca1 36.83(5) 1_554 2_665 ?
 O1 Ca1 Ca1 94.52(6) 1_554 2_655 ?
 O1 Ca1 Ca1 36.36(5) 2_666 2_665 ?
 O1 Ca1 O1 73.19(8) 1_554 2_666 ?
 O1 Ca1 O2 91.05(7) 1_554 1_655 ?
 O1 Ca1 O2 76.64(7) 2_666 1_655 ?
 O1 Ca1 O5 74.80(8) 1_554 1_454 ?
 O1 Ca1 O5 78.05(8) 2_666 1_454 ?
 O1 Ca1 O6 84.69(8) 1_554 1_655 ?
 O1 Ca1 O6 132.26(8) 2_666 1_655 ?
 O2 Ca1 Se1 31.44(5) 1_655 1_655 ?
 O2 Ca1 Se2 103.43(5) 1_655 1_554 ?
 O2 Ca1 Ni1 37.37(4) 1_655 . ?
 O2 Ca1 Ca1 82.33(5) 1_655 2_665 ?
 O2 Ca1 Ca1 93.96(5) 1_655 2_655 ?
 O3 Ca1 Se1 87.04(5) . 1_655 ?
 O3 Ca1 Se2 175.91(5) . 1_554 ?
 O3 Ca1 Ni1 35.69(5) . . ?
 O3 Ca1 Ca1 106.54(6) . 2_655 ?
 O3 Ca1 Ca1 118.75(6) . 2_665 ?
 O3 Ca1 O1 83.10(8) . 2_666 ?
 O3 Ca1 O1 153.91(8) . 1_554 ?
 O3 Ca1 O2 72.65(7) . 1_655 ?
 O3 Ca1 O5 111.24(7) . 1_454 ?
 O3 Ca1 O6 104.15(8) . 1_655 ?
 O3 Ca1 O6 102.80(8) . 2 ?
 O5 Ca1 Se1 161.70(6) 1_454 1_655 ?
 O5 Ca1 Se2 72.78(5) 1_454 1_554 ?
 O5 Ca1 Ni1 137.82(6) 1_454 . ?
 O5 Ca1 Ca1 108.93(6) 1_454 2_655 ?
 O5 Ca1 Ca1 73.02(6) 1_454 2_665 ?
 O5 Ca1 O2 153.69(8) 1_454 1_655 ?
 O6 Ca1 Se1 30.38(5) 1_655 1_655 ?
 O6 Ca1 Se1 98.06(5) 2 1_655 ?
 O6 Ca1 Se2 72.60(6) 1_655 1_554 ?
 O6 Ca1 Se2 78.59(6) 2 1_554 ?
 O6 Ca1 Ni1 85.63(5) 1_655 . ?
 O6 Ca1 Ni1 124.71(6) 2 . ?
 O6 Ca1 Ca1 111.34(6) 1_655 2_665 ?
 O6 Ca1 Ca1 135.40(6) 2 2_665 ?
 O6 Ca1 Ca1 36.02(5) 2 2_655 ?
 O6 Ca1 Ca1 33.98(5) 1_655 2_655 ?
 O6 Ca1 O1 155.45(8) 2 2_666 ?
 O6 Ca1 O1 103.29(8) 2 1_554 ?
 O6 Ca1 O2 127.91(7) 2 1_655 ?
 O6 Ca1 O2 61.74(7) 1_655 1_655 ?
 O6 Ca1 O5 136.24(8) 1_655 1_454 ?
 O6 Ca1 O5 77.62(8) 2 1_454 ?
 O6 Ca1 O6 70.00(8) 2 1_655 ?
 Se2 O1 Ca1 132.24(11) . 2_666 ?
 Se2 O1 Ca1 118.23(12) . 1_556 ?
 Ca1 O1 Ca1 106.81(8) 1_556 2_666 ?
 Se1 O2 Ni1 119.31(11) . 1_455 ?
 Se1 O2 Ca1 98.49(9) . 1_455 ?
 Ni1 O2 Ca1 95.95(7) 1_455 1_455 ?
 Se1 O3 Ni1 114.50(10) . . ?
 Se1 O3 Ca1 139.89(11) . . ?
 Ni1 O3 Ca1 103.82(8) . . ?
 Se2 O4 Ni1 132.35(12) . . ?
 Se2 O5 Ca1 122.00(11) . 1_656 ?
 Se1 O6 Ca1 101.95(10) . 1_455 ?
 Se1 O6 Ca1 140.46(12) . 2 ?
 Ca1 O6 Ca1 110.00(8) 2 1_455 ?

_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  1.795
_oxdiff_exptl_absorpt_empirical_full_min  0.587
