<i>trans</i>-Bis[2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>](thiocyanato-κ<i>N</i>)manganese(III)
Zhang, Yan; Kong, Di; Liu, Tian-Fu; Xu, Wen-Guo; Acta Crystallographica Section E 63 (2007) m1396–m1396; doi:10.1107/S1600536807018156

data_2213501
_publ_section_title
<i>trans</i>-Bis[2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>](thiocyanato-\k<i>N</i>)manganese(III)
_journal_coeditor_code           PK2015
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1396
_journal_page_last               m1396
_journal_paper_doi               10.1107/S1600536807018156
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C11 H12 N O2)2 (N C S)]'
_chemical_formula_moiety         'C23 H24 Mn N3 O4 S'
_chemical_formula_sum            'C23 H24 Mn N3 O4 S'
_chemical_formula_weight         493.45
_chemical_name_systematic
;
trans-Bis[2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenolato-
\k^2^N,O](thiocyanato-\kN)manganese(III)
;
_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                91.1160(10)
_cell_angle_beta                 97.5500(10)
_cell_angle_gamma                106.4150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6816(13)
_cell_length_b                   9.9493(13)
_cell_length_c                   12.5894(17)
_cell_measurement_reflns_used    5529
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     1151.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10103
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         2.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.4703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                4418
_reflns_number_total             5463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2015.cif
_cod_data_source_block           I
_cod_database_code               2213501
_cod_database_fobs_code          2213501