Linear Metal Chains in Ca2M2X (M = Pd, Pt; X = Al, Ge): Origin of the Pairwise Distortion and Its Role in the Structure Stability
Doverbratt, Isa; Ponou, Siméon; Zhang, Yuemei; Lidin, Sven; Miller, Gordon J.; Chemistry of Materials 27 (2015) 304–; doi:10.1021/cm503985h

data_4002144
_publ_section_title
;
 Linear Metal Chains in Ca2M2X (M = Pd, Pt; X = Al, Ge): Origin of the
 Pairwise Distortion and Its Role in the Structure Stability
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              304
_journal_paper_doi               10.1021/cm503985h
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Ca2 Ge Pd2'
_chemical_formula_weight         365.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0421(3)
_cell_length_b                   15.3656(4)
_cell_length_c                   5.5778(2)
_cell_measurement_temperature    293(2)
_cell_volume                     860.67(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1836
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.981
_diffrn_reflns_theta_min         4.385
_exptl_absorpt_coefficient_mu    17.363
_exptl_crystal_colour            'dark reflexive'
_exptl_crystal_density_diffrn    5.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
;
 Flack x determined using 301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(17)
_refine_ls_extinction_coef       0.00087(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                709
_reflns_number_total             760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm503985h_si_002.cif
_cod_data_source_block           Ca2Pd2Ge_Fdd2_I
_cod_depositor_comments
'Adding full bibliography for 4002144--4002147.cif.'
_cod_database_code               4002144
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23049
_shelx_hkl_checksum              3922