{μ-1,1'-[2-Cyano-2-(2-pyridyl)propane-1,3-diyl]di-η^5^-cyclopentadienyl}bis[tricarbonylmanganese(II)]
Duke, III, Charles B.; To, Tung T.; Ross, II, Charles R.; Burkey,Theodore J.; Acta Crystallographica Section E 63 (2007) m1848–m1849; doi:10.1107/S160053680701940X

data_2214370
_publ_section_title
{\m-1,1'-[2-Cyano-2-(2-pyridyl)propane-1,3-diyl]di-\h^5^-cyclopentadienyl}bis[tricarbonylmanganese(II)]
_journal_coeditor_code           PK2012
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1848
_journal_page_last               m1849
_journal_paper_doi               10.1107/S160053680701940X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 (C19 H16 N2) (C1 O1)6]'
_chemical_formula_moiety         'C25 H16 Mn2 N2 O6'
_chemical_formula_sum            'C25 H16 Mn2 N2 O6'
_chemical_formula_weight         550.28
_chemical_name_systematic
;
{\m-1,1'-[2-Cyano-2-(2-pyridyl)propane-1,3-
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3281(3)
_cell_length_b                   14.9809(4)
_cell_length_c                   12.7137(3)
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.1
_cell_measurement_theta_min      3.7
_cell_volume                     2295.00(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'PROTEUM2 (Bruker, 2005)'
_computing_data_reduction        'SADABS (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Mercury (Version 1.4.2, Build 2; Macrae <i>et
al.</i>,  2006)
and RASTER3D (Merritt & Bacon, 1997)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Proteum'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45918
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         69.1
_diffrn_reflns_theta_min         3.7
_exptl_absorpt_coefficient_mu    9.35
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.8326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                3998
_reflns_number_total             4204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214370
_cod_database_fobs_code          2214370