Bis(2,2'-bipyridine <i>N</i>,<i>N</i>'-dioxide)bis(tricyanomethanido)manganese(II)
Luo, Jun; Yang, Feng; Qiu, Li-Juan; Wang, Xin-Xia; Liu, Bao-Shu; Acta Crystallographica Section E 65 (2009) m547–m548; doi:10.1107/S1600536809013828

data_2221645
_publ_section_title
;
 Bis(2,2'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide)bis(tricyanomethanido)manganese(II)
;
_journal_coeditor_code           DN2445
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m547
_journal_page_last               m548
_journal_paper_doi               10.1107/S1600536809013828
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C4 N3)2 (C10 H8 N2 O2)2]'
_chemical_formula_moiety         'C28 H16 Mn N10 O4'
_chemical_formula_sum            'C28 H16 Mn N10 O4'
_chemical_formula_weight         611.45
_chemical_name_systematic
;
Bis(2,2'-bipyridine
<i>N</i>,<i>N</i>'-dioxide)bis(tricyanomethanido)manganese(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.375(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.514(4)
_cell_length_b                   16.101(5)
_cell_length_c                   7.143(2)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.804
_cell_measurement_theta_min      3.090
_cell_volume                     1320.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6266
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        3.19
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                1969
_reflns_number_total             2834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2445.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221645
_cod_database_fobs_code          2221645