Chemical Bonding and Transport Properties in Clathrates-I with Cu‒Zn‒P Frameworks
Dolyniuk, Juli-Anna; Wang, Jian; Marple, Maxwell A. T.; Sen, Sabyasachi; Cheng, Yongqiang; Ramirez-Cuesta, Anibal J.; Kovnir, Kirill; Chemistry of Materials 30 (2018) 3419–; doi:10.1021/acs.chemmater.8b00966

data_4003099
_publ_section_title
;
 Chemical Bonding and Transport Properties in Clathrates-I with Cu--Zn--P
 Frameworks
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3419
_journal_paper_doi               10.1021/acs.chemmater.8b00966
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'Ba8 Cu13.7 P29.9 Zn2.4'
_chemical_formula_weight         3052.11
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.0077(9)
_cell_length_b                   10.0077(9)
_cell_length_c                   10.0077(9)
_cell_measurement_reflns_used    10476
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.88
_cell_volume                     1002.31(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10476
_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         29.977
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.409
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0299
_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^)+12.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                254
_reflns_number_total             291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b00966_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1002.3(3)
_cod_original_formula_sum        'Ba8 Cu13.70 P29.90 Zn2.40'
_cod_database_code               4003099
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.623
_shelx_res_checksum              90927
_shelx_hkl_checksum              32104