{2,2'-[1,1'-(3-Azapentane-1,5-diyldinitrilo)diethylidyne]diphenolato}(piperidine)cobalt(III) tetraphenylborate
Meghdadi, Soraia; Schenk, Kurt J.; Amirnasr, Mehdi; Fadaee, Farzaneh; Acta Crystallographica Section E 64 (2008) m479–m480; doi:10.1107/S1600536808003875

data_2217739
_publ_section_title
;{2,2'-[1,1'-(3-Azapentane-1,5-diyldinitrilo)diethylidyne]diphenolato}(piperidine)cobalt(III)
 tetraphenylborate
;
_journal_coeditor_code           CI2550
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m479
_journal_page_last               m480
_journal_paper_doi               10.1107/S1600536808003875
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C20 H23 N3 O2) (C5 H11 N)] (C24 H20 B)'
_chemical_formula_moiety         'C25 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C49 H54 B Co N4 O2'
_chemical_formula_weight         800.70
_chemical_name_systematic
;
{2,2'-[1,1'-(3-Azapentane-1,5-
diyldinitrilo)diethylidyne]diphenolato}(piperidine)cobalt(III)
tetraphenylborate
;
_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           SHELXL-97
_cell_angle_alpha                91.222(5)
_cell_angle_beta                 96.054(5)
_cell_angle_gamma                100.914(5)
_cell_formula_units_Z            4
_cell_length_a                   11.1188(7)
_cell_length_b                   16.8783(10)
_cell_length_c                   23.3398(13)
_cell_measurement_reflns_used    20476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.75
_cell_volume                     4273.1(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and <i>CrystalMaker</i> (Palmer, 2007)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF96 (Beurskens <i>et al.</i>,  1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43249
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       0.00168(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         22000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                11758
_reflns_number_total             22000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2550.cif
_cod_data_source_block           I
_cod_database_code               2217739
_cod_database_fobs_code          2217739