#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/32/8103269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103269
loop_
_publ_author_name
'Olga Sichevych'
'Yurii Prots'
'Walter Schnelle'
'Yuri Grin'
_publ_section_title
;
 Crystal structure of calcium nickel digallide, CaNiGa2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für 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+0.001xFc²λ³/sin(2θ)]^-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
loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
'-x, y, z'
' x, -y, 1/2+z'
'-x, -y, 1/2+z'
'-x, -y, -z'
' x, -y, -z'
'-x, y, 1/2-z'
' x, y, 1/2-z'
' 1/2+x, 1/2+y, z'
' 1/2-x, 1/2+y, z'
' 1/2+x, 1/2-y, 1/2+z'
' 1/2-x, 1/2-y, 1/2+z'
' 1/2-x, 1/2-y, -z'
' 1/2+x, 1/2-y, -z'
' 1/2-x, 1/2+y, 1/2-z'
' 1/2+x, 1/2+y, 1/2-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
Ca 0.0159(6) 0.0117(6) 0.0127(6) 0 0 0
Ni 0.0118(4) 0.0120(4) 0.0132(5) 0 0 0
Ga 0.0128(3) 0.0195(3) 0.0121(4) 0 0 -0.0000(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_occupancy
Ca Ca 0 0.4421(2) 0.75 Uani 0.0134(4) 4 c 1.0
Ni Ni 0 0.2814(1) 0.25 Uani 0.0123(3) 4 c 1.0
Ga Ga 0 0.16080(8) 0.5568(1) Uani 0.0148(2) 8 f 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 4.00 .228 .308 International_Tables_Vol_IV_Table_2.3.1
Ni Ni 4.00 .341 1.118 International_Tables_Vol_IV_Table_2.3.1
Ga Ga 8.00 .237 1.619 International_Tables_Vol_IV_Table_2.3.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca Ni 2.864(2) 3_565 yes
Ca Ni 3.080(2) 11_555 yes
Ca Ga 3.1329(9) 11_555 yes
Ca Ga 3.211(2) . yes
Ca Ga 3.326(1) 9_555 yes
Ca Ca 3.6805(9) 3_565 yes
Ca Ni 3.857(1) . yes
Ca Ca 4.0578(1) 1_655 yes
Ni Ga 2.475(1) . yes
Ni Ga 2.5062(6) 11_554 yes
Ga Ga 2.688(1) 7_556 yes
Ga Ga 2.8566(8) 13_556 yes
Ga Ga 3.426(1) 5_556 yes
