Crystal structure of calcium nickel digallide, CaNiGa2
Olga Sichevych; Yurii Prots; Walter Schnelle; Yuri Grin; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 439–; doi:

data_8103269
_publ_section_title
;
 Crystal structure of calcium nickel digallide, CaNiGa2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              439
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'Ca4 Ga8 Ni4'
_chemical_formula_weight         952.87
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           WinCSD
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0578(1)
_cell_length_b                   10.3639(3)
_cell_length_c                   6.9592(2)
_cell_measurement_reflns_used    51
_cell_measurement_theta_max      49.5
_cell_measurement_theta_min      8.5
_cell_volume                     292.667(14)
_computing_cell_refinement       WinCSD
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  WinCSD
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_details
;
scan:
    Number of images: 300
               Slice: -120.0000 - 120.0000
         Image width: 0.8000
            Exp time: 60.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.0800
              2theta: -25.0000
scan:
    Number of images: 70
               Slice: -38.0000 - 18.0000
         Image width: 0.8000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: -5.0000
                 XTD: 42.0800
              2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_radiation_detector       'Mercury70 (2x2 bin mode)'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1350
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         34.10
_diffrn_reflns_theta_min         4.90
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    26.89
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    5.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.644
_refine_diff_density_min         -3.927
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         232
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.028
_reflns_number_gt                212
_reflns_number_total             232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710075.cff
_cod_data_source_block           OS_CaNiGa2
_cod_original_cell_volume        292.66(3)
_cod_original_formula_sum        'Ca4 Ni4 Ga8'
_cod_database_code               8103269