Redetermination of Co~4~Nb~2~O~9~ by single-crystal X-ray methods
Castellanos R., María A.; Bernès, Sylvain; Vega-González, Marina; Acta Crystallographica Section E 62 (2006) i117–i119; doi:10.1107/S1600536806012141

data_2208889
_publ_section_title
;
 Redetermination of Co~4~Nb~2~O~9~ by single-crystal X-ray methods
;
_journal_coeditor_code           HB2026
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i117
_journal_page_last               i119
_journal_paper_doi               10.1107/S1600536806012141
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Co4 Nb2 O9'
_chemical_formula_moiety         'Co4 Nb2 O9'
_chemical_formula_sum            'Co4 Nb2 O9'
_chemical_formula_weight         565.54
_chemical_name_systematic
;
tetracobalt diniobium nonaoxide
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.1736(3)
_cell_length_b                   5.1736(3)
_cell_length_c                   14.1457(11)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      4.54
_cell_volume                     327.90(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'CaRIne Crystallography (Boudias & Monceau, 1998)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      297.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1234
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.292
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    5.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.798
_refine_ls_extinction_coef       0.0107(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0148P)^2^+2.3726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                262
_reflns_number_total             328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2026.cif
_cod_data_source_block           I
_cod_database_code               2208889
_cod_database_fobs_code          2208889