Reversible metathesis of ammonia in an acyclic germylene–Ni0 complex
Keil, Philip M.; Szilvási, Tibor; Hadlington, Terrance J.; Chemical Science 12 (2021) 5582–5590; doi:10.1039/D1SC00450F

data_1560856
_publ_section_title
;
 Reversible metathesis of ammonia in an acyclic germylene--Ni0 complex
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5582
_journal_page_last               5590
_journal_paper_doi               10.1039/D1SC00450F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C77 H80 Ge N Ni O2 P3 Si'
_chemical_formula_sum            'C77 H80 Ge N Ni O2 P3 Si'
_chemical_formula_weight         1303.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measurement_device_type  'STOE StadiVari'
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_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0868
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         26.000
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_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            'bright orange'
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_exptl_crystal_description       block
_exptl_crystal_F_000             2736
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13006
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_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8058
_reflns_number_total             13006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00450f2.cif
_cod_data_source_block           compound_6a
_cod_depositor_comments
'Adding full bibliography for 1560843--1560857.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560856
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88678
_shelx_hkl_checksum              55309