Accelerated Reduction of 4-Nitrophenol: Bridging Interaction Outplays Reducing Power in the Model Nanoparticle-Catalyzed Reaction
Shirin, Shana; Roy, Soumendu; Rao, Anish; Pillai, Pramod P.; The Journal of Physical Chemistry C 124 (2020) 19157–19165; doi:10.1021/acs.jpcc.0c06237

data_1558868
_publ_section_title
;
 Accelerated Reduction of 4-Nitrophenol: Bridging Interaction Outplays
 Reducing Power in the Model Nanoparticle-Catalyzed Reaction
;
_journal_issue                   35
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              19157
_journal_page_last               19165
_journal_paper_doi               10.1021/acs.jpcc.0c06237
_journal_volume                  124
_journal_year                    2020
_chemical_formula_sum            'C12 H24 Mg N2 O14'
_chemical_formula_weight         444.64
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   11.7758(14)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.58
_cell_volume                     962.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.402
_diffrn_reflns_theta_min         3.580
_diffrn_source                   'Micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       Needle-shaped
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.867
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_refine_ls_extinction_coef       0.041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0633P)^2^+1.6939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1720
_reflns_number_total             1744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c06237_si_003.cif
_cod_data_source_block           Mg-p-Nitrophenolate
_cod_depositor_comments
;Adding full bibliography for 1558868--1558869.cif.

 Adding full bibliography for 1558868--1558869.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558868
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              75077
_shelx_hkl_checksum              93604