Bis{μ-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}bis[(thiocyanato)manganese(III)]
Wang, Shou-Bin; Tang, Kun; Yang, Bao-Hua; Li, Sheng; Acta Crystallographica Section E 64 (2008) m543–; doi:10.1107/S1600536808003577

data_2217861
_publ_section_title
Bis{\m-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}bis[(thiocyanato)manganese(III)]
_journal_coeditor_code           BI2278
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m543
_journal_paper_doi               10.1107/S1600536808003577
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C16 H14 N2 O2) (N C S)]'
_chemical_formula_moiety         'C17 H14 Mn N3 O2 S'
_chemical_formula_sum            'C17 H14 Mn N3 O2 S'
_chemical_formula_weight         379.31
_chemical_name_systematic
;
Bis{\m-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}bis[(thiocyanato)manganese(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0026(10)
_cell_length_b                   14.0629(16)
_cell_length_c                   14.9884(17)
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.40
_cell_volume                     1816.1(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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13254
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.327
_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     193
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.147P)^2^+2.2875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                2627
_reflns_number_total             3296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2278.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     'C34 H28 Mn2 N6 O4 S2'
_cod_original_formula_sum        'C34 H28 Mn2 N6 O4 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     758.62
_cod_database_code               2217861
_cod_database_fobs_code          2217861