Bis(<i>O</i>-<i>n</i>-butyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')bis(pyridine-κ<i>N</i>)manganese(II)
Alam, Naveed; Ehsan, Muhammad Ali; Zeller, Matthias; Mazhar, Muhammad; Arifin, Zainudin; Acta Crystallographica Section E 67 (2011) m1064–; doi:10.1107/S1600536811026523

data_2231278
_publ_section_title
;
 Bis(<i>O</i>-<i>n</i>-butyl
 dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')bis(pyridine-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           RK2277
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1064
_journal_paper_doi               10.1107/S1600536811026523
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C5 H9 O S2)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C20 H28 Mn N2 O2 S4'
_chemical_formula_sum            'C20 H28 Mn N2 O2 S4'
_chemical_formula_weight         511.66
_chemical_melting_point          368
_chemical_name_systematic
;
Bis(<i>O</i>-<i>n</i>-butyl
dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')bis(pyridine-\k<i>N</i>)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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.536(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9189(17)
_cell_length_b                   6.0853(9)
_cell_length_c                   17.650(3)
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      2.80
_cell_volume                     1162.6(3)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2002)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2002)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2002)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11354
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0232P)^2^+0.6054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2797
_reflns_number_total             2871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2277.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231278
_cod_database_fobs_code          2231278