Bis(adamantylamine-κ<i>N</i>)bis(1-phenylbutane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Ernest Meštrović; Dejan-Krešimir Bučar; Acta Crystallographica Section E 61 (2005) m522–m524; doi:10.1107/S1600536805004216

data_2205392
_publ_section_title
Bis(adamantylamine-\k<i>N</i>)bis(1-phenylbutane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m522
_journal_page_last               m524
_journal_paper_doi               10.1107/S1600536805004216
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C10 H9 O2)2 (C10 H17 N)2]'
_chemical_formula_moiety         'C40 H52 N2 Ni O4'
_chemical_formula_sum            'C40 H52 N2 Ni O4'
_chemical_formula_weight         683.55
_chemical_name_systematic
;
Bis(adamantylamine-\kN)bis(1-phenylbutane-1,3-dionato-\kO,O')nickel(II)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.02(3)
_cell_angle_beta                 86.88(3)
_cell_angle_gamma                76.45(3)
_cell_formula_units_Z            1
_cell_length_a                   6.738(3)
_cell_length_b                   12.028(3)
_cell_length_c                   12.063(3)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.1
_cell_volume                     892.9(5)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 3 CCD area-detector'
_diffrn_measurement_method       \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  0.034
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12713
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         4.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         '3 frames'
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.041
_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^)+(0.057P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                2545
_reflns_number_total             3129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6237.cif
_cod_data_source_block           I
_cod_original_cell_volume        892.8(5)
_cod_database_code               2205392
_cod_database_fobs_code          2205392