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

data_2101516
_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
;
 \a-sodium cobalt phosphate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.871(3)
_cell_length_b                   6.780(3)
_cell_length_c                   5.0230(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     302.11(18)
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1812
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   'empirical from \y-scans'
_exptl_crystal_colour            orange-pink
_exptl_crystal_density_diffrn    3.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.637
_refine_ls_extinction_coef       0.034(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.797
_refine_ls_goodness_of_fit_obs   0.936
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.797
_refine_ls_restrained_S_obs      0.936
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0653
_refine_ls_wR_factor_obs         0.0603
_reflns_number_observed          598
_reflns_number_total             945
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br0046.cif
_cod_data_source_block           alpha
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0269P)^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^)+(0.0269P)^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 
;
_cod_original_cell_volume        302.1(2)
_cod_original_formula_sum        'Na Co P O4'
_cod_database_code               2101516