Bis(pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazoline-1-oxyl 3-oxide-κ<i>N</i>^2^]manganese(II)
Liu, Ying; Zhang, Xianxi; Xue, Zechun; He, Qingpeng; Zhang, Yu; Acta Crystallographica Section E 64 (2008) m1077–; doi:10.1107/S1600536808022952

data_2218927
_publ_section_title
;Bis(pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazoline-1-oxyl
 3-oxide-\k<i>N</i>^2^]manganese(II)
;
_journal_coeditor_code           BX2160
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1077
_journal_paper_doi               10.1107/S1600536808022952
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C5 H7 O2)2 (C12 H16 N3 O2)2]'
_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(pentane-2,4-dionato-\k^2^O,O')bis[4,4,5,5-tetramethyl-2-(4-
pyridyl)imidazoline-1-oxyl 3-oxide-\kN^2^]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                98.16(3)
_cell_angle_beta                 103.20(3)
_cell_angle_gamma                92.76(3)
_cell_formula_units_Z            1
_cell_length_a                   7.107(2)
_cell_length_b                   10.018(2)
_cell_length_c                   12.786(2)
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      3.02
_cell_volume                     874.2(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      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6447
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             381
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0405
_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^)+(0.066P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2590
_reflns_number_total             3371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2160.cif
_cod_data_source_block           I
_cod_original_cell_volume        874.3(3)
_cod_database_code               2218927
_cod_database_fobs_code          2218927