Reinvestigation of CuSe~2~O~5~
Becker, Richard; Berger, Helmuth; Acta Crystallographica Section E 62 (2006) i256–i257; doi:10.1107/S1600536806048045

data_2211417
_publ_section_title
;
 Reinvestigation of CuSe~2~O~5~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i256
_journal_page_last               i257
_journal_paper_doi               10.1107/S1600536806048045
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Cu O5 Se2'
_chemical_formula_sum            'Cu O5 Se2'
_chemical_formula_weight         301.46
_chemical_name_systematic        'Copper(II) diselenium(IV) pentaoxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.953(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3869(19)
_cell_length_b                   4.8699(7)
_cell_length_c                   7.9917(13)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      0.64224
_cell_measurement_theta_min      0.21823
_cell_volume                     447.13(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur3 Diffractometer'
_diffrn_measurement_method       '\w scans at different \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1839
_diffrn_reflns_theta_full        29.88
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.079
_exptl_absorpt_correction_T_max  0.64224
_exptl_absorpt_correction_T_min  0.21823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe, 2001)
and X-SHAPE (Stoe, 1999)'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.949
_refine_ls_extinction_coef       0.0038(6)
_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   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                571
_reflns_number_total             655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        447.13(12)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2211417
_cod_database_fobs_code          2211417