Graphene-coated hybrid electrocatalysts derived from bimetallic metal‒organic frameworks for efficient hydrogen generation
Li, Xiao; Yang, Liu; Su, Tan; Wang, Xinlong; Sun, Chunyi; Su, Zhongmin; Journal of Materials Chemistry A 5 (2017) 5000–; doi:10.1039/C6TA10405C

data_7236396
_publ_section_title
;
 Graphene-coated hybrid electrocatalysts derived from bimetallic
 metal--organic frameworks for efficient hydrogen generation
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5000
_journal_paper_doi               10.1039/C6TA10405C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C26 H29 Mo N4 Ni O4.5'
_chemical_formula_weight         624.18
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-05 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                115.976(2)
_cell_angle_beta                 105.206(3)
_cell_angle_gamma                102.326(3)
_cell_formula_units_Z            2
_cell_length_a                   12.673(2)
_cell_length_b                   12.7426(19)
_cell_length_c                   13.598(2)
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6060
_cell_measurement_theta_min      2.5730
_cell_volume                     1763.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         1.799
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6437
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta10405c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1763.3(5)
_cod_original_formula_sum        'C26 H29 Mo N4 Ni O4.50'
_cod_database_code               7236396
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.845
_shelx_res_checksum              74265
_shelx_hkl_checksum              57811
_platon_squeeze_void_probe_radius 1.20