Calcium platinum aluminium, CaPtAl
Kenfack Tsobnang, Patrice; Fotio, Daniel; Ponou, Siméon; Fon Abi, Charles; Acta Crystallographica, Section E 67 (2011) i55–i55; doi:10.1107/S1600536811036749

data_2230981
_publ_section_title
;
 Calcium platinum aluminium, CaPtAl
;
_journal_coeditor_code           WM2532
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i55
_journal_page_last               i55
_journal_paper_doi               10.1107/S1600536811036749
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ca Pt Al'
_chemical_formula_moiety         'Al Pt, Ca'
_chemical_formula_structural     'Ca Al Pt'
_chemical_formula_sum            'Al Ca Pt'
_chemical_formula_weight         262.15
_chemical_name_systematic
;
Calcium aluminium platinum
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1581(14)
_cell_length_b                   4.2853(15)
_cell_length_c                   7.7536(9)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.658
_cell_measurement_theta_min      2.608
_cell_volume                     237.84(10)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with Sapphire3 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4413
_diffrn_reflns_theta_full        33.83
_diffrn_reflns_theta_max         33.83
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    61.082
_exptl_absorpt_correction_T_max  0.047
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.949
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                435
_reflns_number_total             511
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2532.cif
_cod_data_source_block           I
_cod_database_code               2230981
_cod_database_fobs_code          2230981