Potassium Cobalt Aluminium Mixed Phosphate, K(Co^II^,Al)~2~(PO~4~)~2~
Chen, Xue-An; Zhao, Ling; Li, Yan; Guo, Fang; Chen, Ben-Ming; Acta Crystallographica Section C 53 (1997) 1754–1756; doi:10.1107/S0108270197009906

data_2006884
_publ_section_title
;
 Potassium Cobalt Aluminium Mixed Phosphate, K(Co^II^,Al)~2~(PO~4~)~2~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1754
_journal_page_last               1756
_journal_paper_doi               10.1107/S0108270197009906
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'K (Co / Al)2 (P O4)2'
_chemical_formula_sum            'Al Co K O8 P2'
_chemical_formula_weight         314.95
_chemical_name_systematic
;
Potassium Cobalt Aluminium Phosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3179(15)
_cell_length_b                   13.1523(13)
_cell_length_c                   8.6827(12)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10.0
_cell_volume                     1496.9(3)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2634
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991b)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.521
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.198
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1842
_refine_ls_R_factor_obs          .0364
_refine_ls_shift/esd_max         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+3.5722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1038
_reflns_number_observed          1842
_reflns_number_total             2180
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1136.cif
_cod_data_source_block           I
_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^)+(0.0525P)^2^+3.5722P] 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^)+(0.0525P)^2^+3.5722P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006884