Graphite-like polyoxometalate-based metal‒organic framework as an efficient anode for lithium ion batteries
Yang, Xiya; Zhu, Peipei; Ma, Xiaoliang; Li, Wenjing; Tan, Zenglong; Sha, Jingquan; CrystEngComm  (2020) –; doi:10.1039/C9CE01936G

data_7239865
_publ_section_title
;
 Graphite-like polyoxometalate-based metal--organic framework as an
 efficient anode for lithium ion batteries
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01936G
_journal_year                    2020
_chemical_formula_moiety         'C32 H34 Cl4 Cu24 Mo12 N48 O41 P'
_chemical_formula_sum            'C32 H34 Cl4 Cu24 Mo12 N48 O41 P'
_chemical_formula_weight         4596.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-19 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.186(2)
_cell_angle_beta                 96.301(2)
_cell_angle_gamma                101.842(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0426(14)
_cell_length_b                   15.734(2)
_cell_length_c                   17.504(3)
_cell_measurement_reflns_used    25894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.356
_cell_volume                     2623.1(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25894
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.356
_exptl_absorpt_coefficient_mu    6.332
_exptl_absorpt_correction_T_max  54.047
_exptl_absorpt_correction_T_min  4.415
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.910
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2173.0
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0882P)^2^+6.8276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6508
_reflns_number_total             9218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01936g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2623.1(6)
_cod_database_code               7239865
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75171
_platon_squeeze_void_probe_radius 1.20