#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/59/2015932.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_2015932
loop_
_publ_author_name
'Johnsson, Mats'
'Törnroos, Karl W.'
_publ_section_title
;
 Zinc selenium oxochloride, β-Zn₂(SeO₃)Cl₂, a synthetic
 polymorph of the mineral sophiite
;
_journal_coeditor_code           BC3038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i34
_journal_page_last               i36
_journal_paper_doi               10.1107/S0108270107012541
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Zn2 (Se O3) Cl2'
_chemical_formula_moiety         'Cl2 O3 Se Zn2'
_chemical_formula_sum            'Cl2 O3 Se Zn2'
_chemical_formula_weight         328.60
_chemical_name_common            'dizinc selenium trioxo dichloride'
_chemical_name_systematic
;
Dizinc selenium dichloride trioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.004(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6699(8)
_cell_length_b                   10.2612(11)
_cell_length_c                   7.6571(8)
_cell_measurement_reflns_used    4391
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.70
_cell_volume                     593.47(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001b)'
_computing_publication_material
'DIAMOND (Brandenburg, 2006) and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2001a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 2K CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10582
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         211
_exptl_absorpt_coefficient_mu    15.019
_exptl_absorpt_correction_T_max  0.7221
_exptl_absorpt_correction_T_min  0.0256
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick, 2001b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.391
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0152P)²+0.0506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0318
_reflns_number_gt                2015
_reflns_number_total             2147
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bc3038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015932
_cod_database_fobs_code          2015932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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_occupancy
Se Se 0.814070(17) 0.532687(12) 0.185624(16) 0.00879(4) Uani d 1
Zn Zn1 1.23059(2) 0.512495(15) 0.39561(2) 0.01097(4) Uani d 1
Zn Zn2 0.91497(2) 0.778634(15) 0.37326(2) 0.01199(4) Uani d 1
Cl Cl1 1.40404(5) 0.40258(4) 0.24339(4) 0.01666(7) Uani d 1
Cl Cl2 1.22516(5) 0.72269(3) 0.46610(4) 0.01458(7) Uani d 1
O O1 0.80793(13) 0.58925(9) 0.39417(12) 0.01222(18) Uani d 1
O O2 1.01471(13) 0.45454(9) 0.22034(13) 0.01211(18) Uani d 1
O O3 0.87607(13) 0.68185(9) 0.12038(12) 0.01166(18) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se 0.01005(7) 0.00769(6) 0.00854(6) -0.00035(4) 0.00135(4) -0.00062(4)
Zn1 0.01247(8) 0.01043(8) 0.01031(7) -0.00046(5) 0.00284(5) 0.00028(5)
Zn2 0.01889(9) 0.00836(8) 0.00924(7) -0.00206(5) 0.00391(6) -0.00084(5)
Cl1 0.01446(15) 0.02138(16) 0.01493(15) 0.00337(12) 0.00473(12) -0.00135(11)
Cl2 0.01543(15) 0.01019(14) 0.01694(15) -0.00068(11) -0.00045(12) -0.00019(11)
O1 0.0176(5) 0.0100(4) 0.0100(4) -0.0012(3) 0.0049(4) -0.0011(3)
O2 0.0119(4) 0.0100(4) 0.0139(4) 0.0014(3) 0.0007(4) -0.0021(3)
O3 0.0173(5) 0.0082(4) 0.0095(4) -0.0010(3) 0.0022(4) 0.0005(3)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0110
-1.00 0.00 0.00 0.0110
-1.00 -1.00 1.00 0.1300
0.00 1.00 -1.00 0.1400
0.00 -1.00 0.00 0.1200
-1.00 1.00 0.00 0.0720
-1.00 1.00 1.00 0.1310
0.00 -1.00 -1.00 0.1380
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
O3 Se O1 . . 91.34(4)
O3 Se O2 . . 100.19(5)
O1 Se O2 . . 100.59(5)
O1 Zn1 O2 3_766 . 99.38(4)
O1 Zn1 Cl1 3_766 . 110.22(3)
O2 Zn1 Cl1 . . 89.91(3)
O1 Zn1 Cl2 3_766 . 107.56(3)
O2 Zn1 Cl2 . . 113.37(3)
Cl1 Zn1 Cl2 . . 131.082(15)
O3 Zn2 O2 4_576 2_755 104.07(4)
O3 Zn2 O1 4_576 . 89.49(4)
O3 Zn2 O3 4_576 . 157.22(4)
O3 Zn2 Cl2 4_576 . 94.03(3)
O3 Zn2 Cl1 4_576 2_755 86.76(3)
O2 Zn2 O1 2_755 . 163.76(4)
O2 Zn2 O3 2_755 . 95.49(4)
O2 Zn2 Cl2 2_755 . 90.38(3)
O2 Zn2 Cl1 2_755 2_755 75.74(3)
O1 Zn2 O3 . . 69.56(4)
O1 Zn2 Cl2 . . 97.66(3)
O1 Zn2 Cl1 . 2_755 96.50(3)
O3 Zn2 Cl2 . . 97.46(3)
O3 Zn2 Cl1 . 2_755 86.85(3)
Cl2 Zn2 Cl1 . 2_755 165.831(12)
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
Se O3 . 1.7032(9) y
Se O1 . 1.7074(9) y
Se O2 . 1.7146(10) y
Se Zn2 . 2.9404(3) ?
Se Zn1 . 3.3241(4) ?
Se Cl1 1_455 3.5145(5) ?
Zn1 O1 3_766 1.9833(9) y
Zn1 O2 . 2.0308(10) y
Zn1 Cl1 . 2.2225(4) y
Zn1 Cl2 . 2.2255(4) y
Zn1 Zn2 2_745 3.2319(3) ?
Zn1 Cl1 3_866 3.6827(5) ?
Zn1 Zn1 3_766 4.1349(5) ?
Zn1 Cl2 3_866 4.7786(5) ?
Zn2 O3 4_576 2.0075(9) y
Zn2 O2 2_755 2.0487(10) y
Zn2 O1 . 2.1265(10) y
Zn2 O3 . 2.1503(9) y
Zn2 Cl2 . 2.4306(4) y
Zn2 Cl1 2_755 2.7645(5) y
Zn2 Zn2 4_576 3.8734(4) ?
Zn2 Cl2 1_455 5.4894(7) ?
