From One to Three Dimensions: Corrugated\ιnfty1 [NiGe] Ribbons as a Building Block in Alkaline Earth Metal Ae/Ni/Ge Phases with Crystal Structure and Chemical Bonding in AeNiGe (Ae = Mg, Sr, Ba)
Viktor Hlukhyy; Lisa Siggelkow; Thomas F. Fässler; Inorganic Chemistry 52 (2013) 6905–6915; doi:10.1021/ic302681t

data_4335168
_publ_contact_author_address
;  Departement of Chemistry, Technische Universitaet Muenchen,
   Lichtenbergstrasse 4,
   85747 Garching, Germany
;
_publ_contact_author_email       Viktor.Hlukhyy@lrz.tu-muenchen.de
_publ_contact_author_fax         '+49-(0) 89 289 13186'
_publ_contact_author_name        'Viktor Hlukhyy'
_publ_contact_author_phone       '+49-(0) 89 289 13226'
_publ_section_title
;
 From One to Three Dimensions: Corrugated\\infty1 [NiGe] Ribbons as a
 Building Block in Alkaline Earth Metal Ae/Ni/Ge Phases with Crystal
 Structure and Chemical Bonding in AeNiGe (Ae = Mg, Sr, Ba)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6905
_journal_page_last               6915
_journal_paper_doi               10.1021/ic302681t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ge Mg Ni'
_chemical_formula_weight         155.61
_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           SHELXL-97
_audit_update_record
;
2012-11-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.47418(15)
_cell_length_b                   4.07161(9)
_cell_length_c                   6.94261(17)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     183.010(7)
_computing_cell_refinement       'WinXPOW (Stoe, 2003)'
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_molecular_graphics    'DIAMOND 3.2 (Brandenburg)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
'Oxford Diffraction Xcalibur3 diffractometer, CCD detector'  
;
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1556
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    26.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    5.648
_exptl_crystal_description       irregular
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0263(18)
_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   1.298
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.1421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                294
_reflns_number_total             305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302681t_si_002_2.cif
_cod_data_source_block           MgNiGe
_cod_database_code               4335168