Structural, magnetic, and electrochemical properties of the high pressure form of Na2Co[PO4]F.
Ben Yahia, Hamdi; Mori, Daisuke; Shikano, Masahiro; Kobayashi, Hironori; Inaguma, Yoshiyuki; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13630–13636; doi:10.1039/c4dt01418a

data_7031726
_publ_section_title
;
 Structural, magnetic, and electrochemical properties of the high pressure
 form of Na2Co[PO4]F.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13630
_journal_page_last               13636
_journal_paper_doi               10.1039/c4dt01418a
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'high pressure synthesis'
_chemical_formula_moiety         'Co1 F1 Na2 O4 P1'
_chemical_formula_sum            'Co F Na2 O4 P'
_chemical_formula_weight         218.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.5484(15)
_cell_length_b                   10.5484(15)
_cell_length_c                   6.5261(9)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.23
_cell_volume                     628.87(15)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Smart Apex'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3491
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    4.612
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.4666
_exptl_crystal_description       needle
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       260(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_number_reflns         523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                364
_reflns_number_total             523
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4dt01418a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031726.cif.
;
_cod_original_formula_sum        'Co1 F1 Na2 O4 P1'
_cod_database_code               7031726