Monoclinic Cu~3~(SeO~3~)~2~Cl~2~: an oxohalide with an unusual CuO~4~Cl trigonal‒bipyramidal coordination
Becker, Richard; Berger, Helmuth; Johnsson, Mats; Acta Crystallographica Section C 63 (2007) i4–i6; doi:10.1107/S0108270106050621

data_2015726
_publ_section_title
;
 Monoclinic Cu~3~(SeO~3~)~2~Cl~2~: an oxohalide with an unusual
 CuO~4~Cl trigonal--bipyramidal coordination
;
_journal_coeditor_code           BC3024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i4
_journal_page_last               i6
_journal_paper_doi               10.1107/S0108270106050621
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cu3 (Se O3)2 Cl2'
_chemical_formula_moiety         'Cl2 Cu3 O6 Se2'
_chemical_formula_sum            'Cl2 Cu3 O6 Se2'
_chemical_formula_weight         515.44
_chemical_name_common            'copper(II) diselenite(IV) dichloride'
_chemical_name_systematic
'tricopper(II) diselenium(IV) dichloride hexaoxide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.238(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9333(12)
_cell_length_b                   6.2164(7)
_cell_length_c                   7.5815(12)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      4.08
_cell_volume                     395.03(10)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(3)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Xcalibur3'
_diffrn_measurement_method       '\w scan at different \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2959
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.878
_exptl_absorpt_correction_T_max  0.55422
_exptl_absorpt_correction_T_min  0.11249
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysalisCCD (Oxford Diffraction, 2006) and
CrysalisRED (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.732
_refine_ls_extinction_coef       0.0254(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.651
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.651
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                610
_reflns_number_total             628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2015726
_cod_database_fobs_code          2015726