Ni(II) formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties.
Rühlig, Karoline; Abylaikhan, Akerke; Aliabadi, Azar; Kataev, Vladislav; Liebing, Simon; Schwalbe, Sebastian; Trepte, Kai; Ludt, Christian; Kortus, Jens; Büchner, Bernd; Rüffer, Tobias; Lang, Heinrich; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3963–3979; doi:10.1039/c6dt04556a

data_7042344
_publ_section_title
;
 Ni(II) formate complexes with bi- and tridentate nitrogen-donor ligands:
 synthesis, characterization, and magnetic and thermal properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3963
_journal_page_last               3979
_journal_paper_doi               10.1039/c6dt04556a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C16 H38 N4 Ni2 O9'
_chemical_formula_sum            'C16 H38 N4 Ni2 O9'
_chemical_formula_weight         547.92
_chemical_name_systematic
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 ?
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
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2016-11-28 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.481(2)
_cell_angle_gamma                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0746
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_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.282
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_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         16923
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0785P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13084
_reflns_number_total             16923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04556a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042340--7042344.cif.'
_cod_database_code               7042344
_cell_oxdiff_measurement_reflns_used 18153
_cell_oxdiff_twin_number         2
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2013-4
_shelx_res_checksum              57932