A readily accessible PNP pincer ligand with a pyrrole backbone and its Ni(I/II) chemistry.
Grüger, Nora; Wadepohl, Hubert; Gade, Lutz H.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14028–14030; doi:10.1039/c2dt32199h

data_7020604
_publ_section_title
;
 A readily accessible PNP pincer ligand with a pyrrole backbone and its
 Ni(I/II) chemistry.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14028
_journal_page_last               14030
_journal_paper_doi               10.1039/c2dt32199h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C70.5 H63.5 N2 Ni2 P4'
_chemical_formula_weight         1180.03
_chemical_properties_physical    air-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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_audit_block_code                ga_ng16
_audit_creation_date
;
'Tue Nov 29 11:31:20 2011'
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_audit_creation_method
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_audit_update_record             'Tue Nov 29 14:18:32 CET 2011'
_cell_angle_alpha                65.4639(13)
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_cell_measurement_temperature    114.96(16)
_cell_measurement_theta_max      32.4423
_cell_measurement_theta_min      3.1529
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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;
1 omega 30.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 -90.0000 27

2 omega 21.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 30.0000 37

3 omega 6.00 55.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 60.0000 49

4 omega 8.00 42.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 71.0000 149.0000 34

5 omega -42.00 20.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 49.0000 62

6 omega -3.00 93.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 77.0000 -60.0000 96

7 omega -44.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 -49.0000 102

8 omega 4.00 97.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 77.0000 60.0000 93

9 omega -44.00 -6.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -78.0000 -167.0000 38

10 omega 25.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 150.0000 32

11 omega 29.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -78.0000 -167.0000 28

12 omega 3.00 97.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 77.0000 -180.0000 94

13 omega -43.00 55.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 120.0000 98

14 omega -39.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -80.0000 -132.0000 97

15 omega 33.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 49.0000 25

16 omega -40.00 -4.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -38.0000 -90.0000 36

17 omega -42.00 -7.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 -150.0000 35

18 omega -57.00 -31.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 77.0000 0.0000 26

19 omega -57.00 -28.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 77.0000 -90.0000 29

20 omega -23.00 3.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 -90.0000 26

21 omega -97.00 -63.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 -90.0000 34

22 omega -57.00 -31.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 77.0000 90.0000 26

23 omega -29.00 -2.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -38.0000 60.0000 27

24 omega -97.00 -71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -38.0000 60.0000 26

25 omega -10.00 27.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 38.0000 0.0000 37

26 omega 6.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 -150.0000 89

27 omega -46.00 52.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -38.0000 -150.0000 98

28 omega 6.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 120.0000 89

29 omega 6.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 -90.0000 89

30 omega -42.00 48.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -57.0000 -30.0000 90

31 omega -46.00 52.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -38.0000 90.0000 98

32 omega -44.00 -19.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 90.0000 25

33 omega -97.00 3.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 0.0000 100

;
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_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_11      0.0526497000
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_diffrn_orient_matrix_UB_22      0.0133302000
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_diffrn_orient_matrix_UB_33      0.0290262000
_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_min         3.1529
_diffrn_source                   'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84707
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1233
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.2393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c2dt32199h.txt
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_cod_original_formula_sum        'C70.50 H63.50 N2 Ni2 P4'
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_cell_oxdiff_length_a            13.4842(2)
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_cell_oxdiff_volume              2823.08(7)
_cell_oxdiff_measurement_reflns_used 70776
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_theta     30.44
_reflns_odcompleteness_iscentric 1