Single source precursor route for the first graphene oxide-Pd6P nanocomposite: Application in Electrochemical Hydrogen Evolution reaction
Oswal, Preeti; Sood, Kritika; Singh, Siddhant; Arora, Aayushi; Bahuguna, Anurag; Purohit, Suraj; Kumar, Arun; Dalton Transactions  (2022) –; doi:10.1039/D2DT00347C

data_7709918
_publ_section_title
;
 Single source precursor route for the first graphene oxide-Pd6P
 nanocomposite: Application in Electrochemical Hydrogen Evolution reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00347C
_journal_year                    2022
_chemical_formula_moiety         'C29 H24 Cl2 N P Pd'
_chemical_formula_sum            'C29 H24 Cl2 N P Pd'
_chemical_formula_weight         594.76
_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_date             2019-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                79.704(5)
_cell_angle_beta                 84.877(5)
_cell_angle_gamma                74.638(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1929(6)
_cell_length_b                   9.3335(6)
_cell_length_c                   18.8176(9)
_cell_measurement_reflns_used    5863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4950
_cell_measurement_theta_min      2.4570
_cell_volume                     1363.86(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7572
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.223
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.459
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.261
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1512P)^2^+11.7723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4928
_reflns_number_total             6731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00347c2.cif
_cod_data_source_block           l4m_lt_mo-copy
_cod_database_code               7709918
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00G(H00F,H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C(H), C5(H5), C00U(H00U), C1(H1),
 C0AA(H0AA), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T)
2.c Fitted hexagon refined as free rotating group:
 C00H(C,C5,C00U,C1,C0AA)
;
_shelx_res_checksum              96492
_shelx_hkl_checksum              27987
_olex2_submission_special_instructions 'No special instructions were received'