Structural and magnetic studies of Schiff base complexes of nickel(II) nitrite: change in crystalline state, ligand rearrangement and a very rare μ-nitrito-1κO:2κN:3κO' bridging mode.
Naiya, Subrata; Wang, Hui-Sheng; Drew, Michael G. B.; Song, You; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2744–2756; doi:10.1039/c0dt00978d

data_7015087
_publ_section_title
;
 Structural and magnetic studies of Schiff base complexes of nickel(II)
 nitrite: change in crystalline state, ligand rearrangement and a very
 rare \m-nitrito-1\kO:2\kN:3\kO' bridging mode.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2744
_journal_page_last               2756
_journal_paper_doi               10.1039/c0dt00978d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C29 H47 Cl N8 Ni2 O11'
_chemical_formula_weight         836.62
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 85.004(19)
_cell_angle_gamma                81.392(18)
_cell_formula_units_Z            2
_cell_length_a                   9.632(5)
_cell_length_b                   12.447(7)
_cell_length_c                   15.370(9)
_cell_measurement_reflns_used    16871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      1.33
_cell_volume                     1814.0(18)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16817
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
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_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.086
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+2.1536P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3241
_reflns_number_total             4729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00978d.txt
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_cod_original_cell_volume        1813.9(17)
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_cod_database_code               7015087