Versatile Coordination Mode of a New Pyridine-Based Ditopic Ligand with Transition Metals: From Regular Pyridine to Alkyne and Alkenyl Bindings and Indolizinium Formation.
Kumar, Sushil; Mandon, Dominique; Inorganic chemistry 54 (2015) 7481–7491; doi:10.1021/acs.inorgchem.5b01096

data_4343993
_publ_section_title
;
 Versatile Coordination Mode of a New Pyridine-Based Ditopic Ligand with
 Transition Metals: From Regular Pyridine to Alkyne and Alkenyl Bindings
 and Indolizinium Formation.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7481
_journal_page_last               7491
_journal_paper_doi               10.1021/acs.inorgchem.5b01096
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
        C38 H32 Cl N6 Ni 1+, Cl 1-, C H2 Cl2, 2(H2 O)
;
_chemical_formula_sum            'C39 H38 Cl4 N6 Ni O2'
_chemical_formula_weight         823.26
_chemical_name_systematic
;
 ?
;
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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)
;
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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)
;
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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)
;
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        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
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_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.95
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_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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_diffrn_orient_matrix_UB_13      -0.0321891
_diffrn_orient_matrix_UB_21      0.0552434
_diffrn_orient_matrix_UB_22      0.0117003
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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)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       'broken prism, axis [1 0 0]'
_exptl_crystal_F_000             3408
_exptl_crystal_recrystallization_method
;
by slow diffusion of hexane into a solution of compound in
dichloromethane at room temperature
;
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     958
_refine_ls_number_reflns         14628
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+3.9661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                8829
_reflns_number_total             14628
_reflns_threshold_expression     >2\s(I)
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_cod_depositor_comments
'Adding full bibliography for 4343989--4343994.cif.'
_cod_original_cell_volume        7517.9(7)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343993