Structural chemistry of NaCoPO~4~
Hammond, R.; Barbier, J.; Acta Crystallographica Section B 52 (1996) 440–449; doi:10.1107/S0108768195016259

data_2101517
_publ_section_title
;
 Structural chemistry of NaCoPO~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              440
_journal_page_last               449
_journal_paper_doi               10.1107/S0108768195016259
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Co Na O4 P'
_chemical_formula_weight         176.89
_chemical_name_systematic
;
 /b-sodium cobalt phosphate
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   10.1660(10)
_cell_length_b                   10.1660(10)
_cell_length_c                   23.881(5)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.96
_cell_measurement_theta_min      9.91
_cell_volume                     2137.4(5)
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       '\q-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8766
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every 100 reflections'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   'empirical from \y-scans'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    3.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       '(1 1 0) twinned, irregular prism'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.938
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0868
_refine_ls_wR_factor_obs         0.0794
_reflns_number_observed          3117
_reflns_number_total             4343
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br0046.cif
_cod_data_source_block           beta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'Na Co P O4'
_cod_database_code               2101517