Toggling the Z-type interaction off-on in nickel-boron dihydrogen and anionic hydride complexes.
Prat, Jacob R.; Cammarota, Ryan C.; Graziano, Brendan J.; Moore, James T.; Lu, Connie C.; Chemical communications (Cambridge, England) 58 (2022) 8798–8801; doi:10.1039/d2cc03219h

data_7130473
_publ_section_title
;
 Toggling the Z-type interaction off-on in nickel-boron dihydrogen and
 anionic hydride complexes.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8798
_journal_page_last               8801
_journal_paper_doi               10.1039/d2cc03219h
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C64 H105 B K N6 Ni O6 P3'
_chemical_formula_weight         1256.06
_chemical_name_common            KCryptHNiBL
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.891(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   18.7504(13)
_cell_measurement_reflns_used    16747
_cell_measurement_temperature    125(2)
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_cell_volume                     6719.9(9)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0781
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_diffrn_reflns_limit_k_max       30
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  3.2
_exptl_absorpt_correction_T_min  1.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
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_exptl_transmission_factor_min   0.68
_refine_diff_density_max         0.969
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_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         16747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+5.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11520
_reflns_number_total             16747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03219h2.cif
_cod_data_source_block           mo_21029_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.64
_shelx_estimated_absorpt_t_max   1.67
_shelx_res_checksum              75163
_shelx_hkl_checksum              71984