Polyoxometalate Compound-Derived MoP-Based Electrocatalyst with N-Doped Mesoporous Carbon as Matrix, a Cathode Material for Zn-H<sup>+</sup> Battery.
Lu, Wei; Cui, Xiaoli; Xu, Xinxin; Chen, Jin; Wang, Qiang; ACS applied materials & interfaces 10 (2018) 42320–42327; doi:10.1021/acsami.8b15380

data_4515414
_publ_section_title
;
 Polyoxometalate Compound-Derived MoP-Based Electrocatalyst with N-Doped
 Mesoporous Carbon as Matrix, a Cathode Material for Zn-H<sup>+</sup>
 Battery.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              42320
_journal_page_last               42327
_journal_paper_doi               10.1021/acsami.8b15380
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C54 H62 Mo5 N8 O27 P2 Zn2'
_chemical_formula_weight         1927.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.370(5)
_cell_angle_beta                 89.796(4)
_cell_angle_gamma                65.923(7)
_cell_formula_units_Z            2
_cell_length_a                   13.7343(9)
_cell_length_b                   14.0755(10)
_cell_length_c                   21.6401(9)
_cell_measurement_reflns_used    40012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.34
_cell_volume                     3779.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1784
_diffrn_reflns_av_sigmaI/netI    0.1863
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40012
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.474
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13184
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          8.075
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1667P)^2^+39.1785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3284
_reflns_number_gt                8077
_reflns_number_total             13184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b15380_si_002.cif
_cod_data_source_block           ZnP2Mo5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3779.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4515414