Bimetallic Nickel-Cobalt Hydride in H2 Activation and Catalytic Proton Reduction
Wang, Wenguang; Chu, Xiaoxiao; Jin, Jihao; Ming, Bangrong; Pang, Maofu; Yu, Xin; Tung, Chen-Ho; Chemical Science  (2019) –; doi:10.1039/C8SC04346A

data_1550150
_publ_section_title
;
 Bimetallic Nickel-Cobalt Hydride in H2 Activation and Catalytic Proton
 Reduction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04346A
_journal_year                    2019
_chemical_formula_moiety         'B F4, C39 H46 Co Ni P2 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C41 H49 B Cl4 Co F4 Ni P2 S2'
_chemical_formula_weight         1014.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-02-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                78.527(4)
_cell_angle_beta                 79.830(4)
_cell_angle_gamma                69.506(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9745(5)
_cell_length_b                   13.3310(6)
_cell_length_c                   17.0646(8)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4270
_cell_measurement_theta_min      4.0830
_cell_volume                     2276.23(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23062
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.973
_diffrn_reflns_theta_min         4.131
_exptl_absorpt_coefficient_mu    7.431
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1040P)^2^+8.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7735
_reflns_number_total             9066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04346a2.cif
_cod_data_source_block           180226cxx-1_sq
_cod_database_code               1550150
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              4031
_shelx_fab_checksum              37353
_olex2_submission_special_instructions 'No special instructions were received'