Barium Cobalt Phosphate, BaCo~2~(PO~4~)~2~
Bircsak, Zsolt; Harrison, William T. A.; Acta Crystallographica Section C 54 (1998) 1554–1556; doi:10.1107/S010827019800794X

data_2007824
_publ_section_title
;
 Barium Cobalt Phosphate, BaCo~2~(PO~4~)~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1554
_journal_page_last               1556
_journal_paper_doi               10.1107/S010827019800794X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Ba Co2 (P O4)2'
_chemical_formula_moiety         'Ba Co2 O8 P2'
_chemical_formula_sum            'Ba Co2 O8 P2'
_chemical_formula_weight         445.14
_chemical_name_systematic
;
Barium cobalt(II) phosphate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.8554(6)
_cell_length_b                   4.8554(6)
_cell_length_c                   23.2156(17)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      5.0
_cell_volume                     473.98(9)
_computing_cell_refinement       P4
_computing_data_collection       'P4 (Siemens, 1995)'
_computing_data_reduction        P4
_computing_molecular_graphics    'Ortep3 for Windows (Ferrugia, 1997) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            1134
_diffrn_reflns_theta_full        32.44
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.868
_exptl_absorpt_correction_T_max  0.093
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   'Empirical \y scans (North et al., 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.679
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       0.0098(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.017
_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^)+(0.0125P)^2^+3.0015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                383
_reflns_number_total             390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1136.cif
_cod_data_source_block           bacopt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2007824