#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/67/2006774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006774
loop_
_publ_author_name
'Claridge, John Bleddyn'
'Layland, Ralph Charles'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Ca₄PtO₆
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1740
_journal_page_last               1741
_journal_paper_doi               10.1107/S0108270197011700
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Ca4 O6 Pt'
_chemical_formula_weight         451.41
_chemical_name_systematic        '  tetra calcium platinum(IV) oxide'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.332(3)
_cell_length_b                   9.332
_cell_length_c                   11.264(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      34.05
_cell_measurement_theta_min      27.65
_cell_volume                     849.5(3)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            496
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        9.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.248
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type
'empirical \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1236.00
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.55
_refine_diff_density_min         -4.85
_refine_ls_extinction_coef       10.48843
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   3.282
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         338
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0424
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(F)²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0494
_reflns_number_observed          352
_reflns_number_total             481
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            br1172.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 4 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        849.5(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca4 Pt O6'
_cod_database_code               2006774
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -y,  +x-y,  +z'
'  +y,  +x,1/2-z'
'  -x+y,  -x,  +z'
'  -x,  -x+y,1/2-z'
'  +x-y,  -y,1/2-z'
'  -x,  -y,  -z'
'  +y,  -x+y,  -z'
'  -y,  -x,1/2+z'
'  +x-y,  +x,  -z'
'  +x,  +x-y,1/2+z'
'  -x+y,  +y,1/2+z'
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Pt .0027 .0027(3) .0004(3) .0014 .0000 .0000 Pt
Ca1 .0065 .0065(9) .0030(10) .0033 .0000 .0000 Ca
Ca2 .0070(8) .0050(9) .0044(8) .0025 .0000 .0000(7) Ca
O .0060(10) .012(2) .0040(10) .0060(10) -.0020(10) -.0020(10) O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Pt .6666 .3333 .3333 .00200(10) Uani Pt
Ca1 .6666 .3333 .0833 .0052(4) Uani Ca
Ca2 .3646(3) .0000 .2500 .0057(4) Uani Ca
O .4754(8) .3012(8) .2276(5) .0070(10) Uani O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.226 0.306
; International Tables for X-ray Crystallorgaphy (1974, Vol. IV,
 Table 283.1)
;
Pt -1.703 8.390
; International Tables for X-ray Crystallorgaphy (1974, Vol. IV,
 Table 283.1)
;
O 0.011 0.006
; International Tables for X-ray Crystallorgaphy (1974, Vol. IV,
 Table 283.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Pt O . 28 90.7(2) no
O Pt O . 32_545 90.7(2) no
O Pt O . 2_655 89.4(2) no
O Pt O . 26_655 179.97830(10) no
O Pt O . 4_665 89.3(2) no
O Pt O 28 32_545 89.3(2) no
O Pt O 28 2_655 179.98600(10) no
O Pt O 28 26_655 89.3(2) no
O Pt O 28 4_665 90.7(2) no
O Pt O 32_545 2_655 90.7(2) no
O Pt O 32_545 26_655 89.3(2) no
O Pt O 32_545 4_665 179.97400(10) no
O Pt O 2_655 26_655 90.7(2) no
O Pt O 2_655 4_665 89.3(2) no
O Pt O 26_655 4_665 90.7(2) no
O Ca(1) O . 18_545 126.6(3) no
O Ca1 O . 24 90.4(3) no
O Ca1 O . 22_655 150.4(3) no
O Ca1 O . 2_655 76.3(2) no
O Ca1 O . 4_665 76.3(2) no
O Ca1 O 18_545 24 76.3(2) no
O Ca1 O 18_545 22_655 76.3(2) no
O Ca1 O 18_545 2_655 90.4(3) no
O Ca1 O 18_545 4_665 150.4(3) no
O Ca1 O 24 22_655 76.3(2) no
O Ca1 O 24 2_655 150.4(3) no
O Ca1 O 24 4_665 126.6(3) no
O Ca1 O 22_655 2_655 126.6(3) no
O Ca1 O 22_655 4_665 90.4(3) no
O Ca1 O 2_655 4_665 76.3(2) no
O Ca2 O . 6 16288(3) no
O Ca2 O . 25 73.5(2) no
O Ca2 O . 36_545 93.7(2) no
O Ca2 O . 32_545 71.1(2) no
O Ca2 O . 29_554 113.8(2) no
O Ca2 O . 2_655 66.9(3) no
O Ca2 O . 5_655 130.32(8) no
O Ca2 O 6 25 93.7(2) no
O Ca2 O 6 36_545 73.5(2) no
O Ca2 O 6 32_545 113.8(2) no
O Ca2 O 6 29_554 71.1(2) no
O Ca2 O 6 2_655 130.32(8) no
O Ca2 O 6 5_655 66.9(3) no
O Ca2 O 25 36_545 85.9(3) no
O Ca2 O 25 32_545 135.80(10) no
O Ca2 O 25 29_554 71.0(3) no
O Ca2 O 25 2_655 120.23(9) no
O Ca2 O 25 5_655 137.8(2) no
O Ca2 O 36_545 32_545 71.0(3) no
O Ca2 O 36_545 29_554 135.80(10) no
O Ca2 O 36_545 2_655 137.8(2) no
O Ca2 O 36_545 5_655 120.23(9) no
O Ca2 O 32_545 29_554 149.0(3) no
O Ca2 O 32_545 2_655 67.3(2) no
O Ca2 O 32_545 5_655 86.1(2) no
O Ca2 O 29_554 2_655 86.1(2) no
O Ca2 O 29_554 5_655 67.3(2) no
O Ca2 O 2_655 5_655 63.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt O . . 2.8039(6) yes
Pt O . 28 2.8039(6) no
Pt O . 32_545 2.8039(6) no
Pt O . 2_655 2.8039(6) no
Pt O . 26_655 2.8039(6) no
Pt O . 4_665 2.8039(6) no
Ca1 O . . 2.8320(6) yes
Ca1 O . 18_545 2.8319(6) yes
Ca1 O . 24 2.8319(6) no
Ca1 O . 22_655 2.8320(6) no
Ca1 O . 2_655 2.8320(6) no
Ca1 O . 4_665 2.8320(6) no
Ca2 O . . 2.8475(6) yes
Ca2 O . 6 2.8475(6) no
Ca2 O . 25 2.8415(6) yes
Ca2 O . 36_545 2.8415(6) no
Ca2 O . 32_545 2.8511(6) yes
Ca2 O . 29_554 2.8511(6) no
Ca2 O . 2_655 2.8714(7) yes
Ca2 O . 4_665 2.8714(7) no
