Zinc selenium oxochloride, β-Zn~2~(SeO~3~)Cl~2~, a synthetic polymorph of the mineral sophiite
Johnsson, Mats; Törnroos, Karl W.; Acta Crystallographica Section C 63 (2007) i34–i36; doi:10.1107/S0108270107012541

data_2015932
_publ_section_title
;
 Zinc selenium oxochloride, \b-Zn~2~(SeO~3~)Cl~2~, 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       \w
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0152P)^2^+0.0506P] where P=(Fo^2^+2Fc^2^)/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>2\s(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