A Pair of Rare Three-Dimensional Chiral Polyoxometalate-Based Metal‒Organic Framework Enantiomers Featuring Superior Performance as the Anode of Lithium-Ion Battery
Cheng, Weiwei; Shen, Feng-Cui; Xue, Yun-shan; Luo, Ximing; Fang, Min; Lan, Ya-Qian; Xu, Yan; ACS Applied Energy Materials 1 (2018) 4931–; doi:10.1021/acsaem.8b00938

data_4515265
_publ_section_title
;
 A Pair of Rare Three-Dimensional Chiral Polyoxometalate-Based
 Metal--Organic Framework Enantiomers Featuring Superior Performance as
 the Anode of Lithium-Ion Battery
;
_journal_issue                   9
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              4931
_journal_paper_doi               10.1021/acsaem.8b00938
_journal_volume                  1
_journal_year                    2018
_chemical_absolute_configuration L
_chemical_formula_sum            'C36 H43 Mo12 N6 O41 P Zn4'
_chemical_formula_weight         2659.49
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.711(3)
_cell_length_b                   22.711(3)
_cell_length_c                   13.3033(19)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.57
_cell_volume                     5942.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43725
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.035
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_description       block
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Flack x determined using 2033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00013(6)
_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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7397
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5522
_reflns_number_total             7397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae8b00938_si_002.cif
_cod_data_source_block           a01
_cod_original_cell_volume        5942.1(17)
_cod_database_code               4515265
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              99211
_shelx_hkl_checksum              13029