Thermodynamic and Kinetic Studies of H2 and N2 Binding to Bimetallic Nickel-Group 13 Complexes and Neutron Structure of a Ni(η2-H2) Adduct
Cammarota, Ryan; Xie, Jing; Burgess, Samantha; Vogiatzis, Konstantinos; Ye, Jingyun; Vollmer, Matthew; Linehan, John C.; Appel, Aaron M.; hoffmann, christina; Wang, Xiaoping; Young, Jr., Victor; Lu, Connie; Chemical Science  (2019) –; doi:10.1039/C9SC02018G

data_1551309
_publ_section_title
;
 Thermodynamic and Kinetic Studies of H2 and N2 Binding to Bimetallic
 Nickel-Group 13 Complexes and Neutron Structure of a Ni(\h2-H2) Adduct
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02018G
_journal_year                    2019
_chemical_formula_moiety         'C39 H62 In N4 Ni P3'
_chemical_formula_sum            'C39 H62 In N4 Ni P3'
_chemical_formula_weight         853.36
_chemical_name_common            H2NiInL
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2127(4)
_cell_length_b                   14.5402(5)
_cell_length_c                   22.5601(8)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.348
_cell_measurement_theta_min      2.285
_cell_volume                     4006.1(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX 3, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            237431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.348
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS. R.Blessing, 1995'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 8354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         19473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+1.2757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18741
_reflns_number_total             19473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02018g2.cif
_cod_data_source_block           1x
_cod_database_code               1551309
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.932
_shelxl_version_number           2014/6
_shelx_res_checksum              7898