Twisted Kelvin Cells and Truncated Octahedral Cages in the Crystal Structures of Unconventional Clathrates, AM2P4(A = Sr, Ba; M = Cu, Ni)
Dolyniuk, Juli-Anna; Wang, Jian; Lee, Kathleen; Kovnir, Kirill; Chemistry of Materials 27 (2015) 4476–; doi:10.1021/acs.chemmater.5b01592

data_4002218
_publ_section_title
;
 Twisted Kelvin Cells and Truncated Octahedral Cages in the Crystal
 Structures of Unconventional Clathrates, AM2P4(A = Sr, Ba; M = Cu, Ni)
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4476
_journal_paper_doi               10.1021/acs.chemmater.5b01592
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Ni2 P4 Sr'
_chemical_formula_weight         328.935
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_method           manual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1928(2)
_cell_length_b                   9.5598(4)
_cell_length_c                   18.9575(8)
_cell_measurement_temperature    90(2)
_cell_volume                     941.09(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.492
_diffrn_reflns_theta_min         4.300
_exptl_absorpt_coefficient_mu    20.385
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.643
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00259(10)
_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   1.224
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0099
_refine_ls_R_factor_gt           0.0099
_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^+1.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0264
_refine_ls_wR_factor_ref         0.0265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                360
_reflns_number_total             363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b01592_si_002.cif
_cod_data_source_block
;
;
_cod_original_formula_sum        'Ni2 P4 Sr1'
_cod_database_code               4002218
_shelx_estimated_absorpt_t_min   0.248
_shelx_estimated_absorpt_t_max   0.306
_shelxl_version_number           2013-4
_shelx_res_checksum              1868
_shelx_hkl_checksum              94954