Synthesis and crystal structure of two synthetic oxofluoride framework compounds - Co(2)TeO(3)F(2) and Co(2)SeO(3)F(2).
Hu, Shichao; Johnsson, Mats; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12786–12789; doi:10.1039/c2dt31188g

data_7020296
_publ_section_title
;
 Synthesis and crystal structure of two synthetic oxofluoride framework
 compounds - Co(2)TeO(3)F(2) and Co(2)SeO(3)F(2).
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12786
_journal_page_last               12789
_journal_paper_doi               10.1039/c2dt31188g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Co2 F2 O3 Te'
_chemical_formula_weight         331.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3810(5)
_cell_length_b                   10.1936(7)
_cell_length_c                   5.3013(3)
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0998
_cell_measurement_theta_min      4.3171
_cell_volume                     398.86(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Oxford diffraction'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    15.424
_exptl_absorpt_correction_T_max  0.4657
_exptl_absorpt_correction_T_min  0.4554
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red, X-Shape'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    5.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Co2TeF2O3
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                456
_reflns_number_total             511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31188g.cif
_cod_data_source_block           cotfo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7020296