Bis[2,4-pentanedionato(1{-})]bis[4,4,5,5-tetramethyl-2-(4-pyridyl)-imidazoline-1-oxyl 3-oxide]manganese(II)
Liu, Ying; He, Qingpeng; Zhang, Xianxi; Xue, Zechun; Lv, Chunyan; Acta Crystallographica Section E 64 (2008) m1604–; doi:10.1107/S1600536808038440

data_2220192
_publ_section_title
;Bis[2,4-pentanedionato(1{-})]bis[4,4,5,5-tetramethyl-2-(4-pyridyl)-imidazoline-1-oxyl
 3-oxide]manganese(II)
;
_journal_coeditor_code           HB2842
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1604
_journal_paper_doi               10.1107/S1600536808038440
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C5 H7 O2)2 (C12 H16 N3 O2)]'
_chemical_formula_moiety         'C34 H46 Mn N6 O8'
_chemical_formula_sum            'C34 H46 Mn N6 O8'
_chemical_formula_weight         721.71
_chemical_name_systematic
;Bis[2,4-pentanedionato(1-)]bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazoline-1-
oxyl
 3-oxide]manganese(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                97.978(10)
_cell_angle_beta                 103.342(10)
_cell_angle_gamma                92.869(10)
_cell_formula_units_Z            1
_cell_length_a                   7.277(3)
_cell_length_b                   9.7167(15)
_cell_length_c                   13.2643(15)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.94
_cell_volume                     900.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6210
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             381
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.07P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2511
_reflns_number_total             3264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2842.cif
_cod_data_source_block           I
_cod_original_cell_volume        900.4(4)
_cod_database_code               2220192
_cod_database_fobs_code          2220192