Bis(<i>tert</i>-butyl-3-oxobutanoato)dipyridinenickel(II) benzene solvate
Susanta K. Nayak; Anirudha Jena; Gururaj M. Neelgund; S. A. Shivashankar; T. N. Guru Row; Acta Crystallographica Section E 63 (2007) m1604–m1604; doi:10.1107/S1600536807021496

data_2213972
_publ_section_title
;
 Bis(<i>tert</i>-butyl-3-oxobutanoato)dipyridinenickel(II) benzene
 solvate
;
_journal_coeditor_code           SJ2312
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1604
_journal_page_last               m1604
_journal_paper_doi               10.1107/S1600536807021496
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C8 H13 O3)2 (C5 H5 N)2] , C6 H6'
_chemical_formula_moiety         'C26 H36 N2 Ni O6 , C6 H6'
_chemical_formula_sum            'C32 H42 N2 Ni O6'
_chemical_formula_weight         609.37
_chemical_melting_point          124
_chemical_name_systematic
;
Bis(<i>tert</i>-butyl-3-oxobutanoato)dipyridinenickel(II) benzene solvate
;
_space_group_IT_number           2
_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
_cell_angle_alpha                99.205(2)
_cell_angle_beta                 93.504(2)
_cell_angle_gamma                117.338(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3748(11)
_cell_length_b                   8.8057(12)
_cell_length_c                   12.5949(17)
_cell_measurement_reflns_used    622
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.983
_cell_measurement_theta_min      0.924
_cell_volume                     804.81(19)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8193
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2913
_reflns_number_total             3031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2312.cif
_cod_data_source_block           I
_cod_database_code               2213972
_cod_database_fobs_code          2213972