Ca~4~PtO~6~
Claridge, John Bleddyn; Layland, Ralph Charles; zur Loye, Hans-Conrad; Acta Crystallographica Section C 53 (1997) 1740–1741; doi:10.1107/S0108270197011700

data_2006774
_publ_section_title
;
 Ca~4~PtO~6~
;
_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       \w--2\q
_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/\s(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