The synthetic cobalt vanadium selenite, Co~2~V~2~Se~2~O~11~
Rabbani, Faiz; Zimmermann, Iwan; Johnsson, Mats; Acta Crystallographica Section E 68 (2012) i61–; doi:10.1107/S1600536812027286

data_2235570
_publ_section_title
;
 The synthetic cobalt vanadium selenite, Co~2~V~2~Se~2~O~11~
;
_journal_coeditor_code           PK2421
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i61
_journal_paper_doi               10.1107/S1600536812027286
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Co2 V2 Se2 O11'
_chemical_formula_sum            'Co2 O11 Se2 V2'
_chemical_formula_weight         553.66
_chemical_name_common            Co2V2Se2O11
_chemical_name_systematic
;
dicobalt(II) divanadium(V) diselenium(IV) undecaoxide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.115(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7913(2)
_cell_length_b                   8.8680(4)
_cell_length_c                   10.6156(5)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      3.90
_cell_volume                     442.59(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i> 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 16.5
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.28
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.007
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007), based on
expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.978
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0114P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                1023
_reflns_number_total             1534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2421.cif
_cod_data_source_block           I
_cod_original_cell_volume        442.59(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2235570
_cod_database_fobs_code          2235570