Bis[1-(pyridin-2-yl)ethanone-κ<i>N</i> 4-phenylthiosemicarbazonato-κ^2^<i>N</i>^4^,<i>S</i>]manganese(II)
Anwar Usman; Ibrahim Abdul Razak; Suchada Chantrapromma; Hoong-Kun Fun; A. Sreekanth; S. Sivakumar; M. R. Pratapchandra Kurup; Acta Crystallographica Section C 58 (2002) m461–m463; doi:10.1107/S0108270102011976

data_2012952
_publ_section_title
;
 Bis[1-(pyridin-2-yl)ethanone-\k<i>N</i>
 4-phenylthiosemicarbazonato-\k^2^<i>N</i>^4^,<i>S</i>]manganese(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m461
_journal_page_last               m463
_journal_paper_doi               10.1107/S0108270102011976
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mn (C14 H13 N4 S1)2]'
_chemical_formula_moiety         'C28 H26 Mn N8 S2'
_chemical_formula_sum            'C28 H26 Mn N8 S2'
_chemical_formula_weight         593.63
_chemical_name_systematic
;
Bis(1-pyridin-2-ylethanone-\kN
4-phenylthiosemicarbazonato-\k^2^N^4^,S)manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.4270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.58970(10)
_cell_length_b                   18.79680(10)
_cell_length_c                   10.96880(10)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.51
_cell_volume                     2784.29(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0641P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                2456
_reflns_number_total             3381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1569.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012952
_cod_database_fobs_code          2012952