Modulated corrugations in the crystal structure of the superconductor CaAlSi
K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf; Acta Crystallographica, Section B 62 (2006) 710–718; doi:10.1107/S0108768106025900

data_2100610
_publ_section_title
;
Modulated corrugations in the crystal structure
of the superconductor CaAlSi
;
_journal_coeditor_code           CK5016
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              710
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768106025900
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Al Si Ca'
_chemical_formula_sum            'Al Ca Si'
_chemical_formula_weight         95.15
_chemical_melting_point          0
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            5
_cell_length_a                   4.17720(4)
_cell_length_b                   4.17720(4)
_cell_length_c                   21.9372(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      47.21
_cell_measurement_theta_min      10.11
_cell_volume                     331.500(6)
_computing_cell_refinement       'FullProf Suite (Rodriguez-Carvajal)'
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED (Stoe, 1996)'
_computing_molecular_graphics    'ATOMS Version 5.1'
_computing_publication_material  'WinGX 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4754
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_meas      2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             235
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          0
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.408
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.993
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.965
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                340
_reflns_number_total             422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ck5016.cif
_cod_database_code               2100610