<i>mer</i>-Tris(1<i>H</i>-benzotriazole-κ<i>N</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
Ramadevi, Palani; Kumaresan, Sudalaiandi; Muir, Kenneth W.; Acta Crystallographica Section E 61 (2005) m1749–m1751; doi:10.1107/S1600536805024700

data_2206757
_publ_section_title
<i>mer</i>-Tris(1<i>H</i>-benzotriazole-\k<i>N</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
_journal_coeditor_code           NG6152
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1749
_journal_page_last               m1751
_journal_paper_doi               10.1107/S1600536805024700
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C6 H5 N3)3]'
_chemical_formula_moiety         'C25 H18 N10 Ni1 O4'
_chemical_formula_sum            'C25 H18 N10 Ni O4'
_chemical_formula_weight         581.2
_chemical_name_systematic
;
mer-Tris(benzotriazole-\kN)(pyridine-2,6-dicarboxylato-\k^3^N,O,O')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.9710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.89640(10)
_cell_length_b                   10.32530(10)
_cell_length_c                   26.0261(4)
_cell_measurement_reflns_used    15068
_cell_measurement_temperature    100
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2626.90(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'SORTAV in WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD; rotation images; thick-slice'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35667
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.0906P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                5149
_reflns_number_total             6231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H18 N10 Ni1 O4'
_cod_database_code               2206757