(1,10-Phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(2-thioxo-1,2-dihydropyridine-3-carboxylato-κ^2^<i>O</i>,<i>S</i>)manganese(II)
Li, Wei-Qi; Acta Crystallographica Section E 66 (2010) m646–; doi:10.1107/S160053681001514X

data_2226257
_publ_section_title
;
 (1,10-Phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(2-thioxo-1,2-dihydropyridine-3-carboxylato-\k^2^<i>O</i>,<i>S</i>)manganese(II)
;
_journal_coeditor_code           PV2275
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m646
_journal_paper_doi               10.1107/S160053681001514X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C6 H4 N1 O2 S)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C24 H16 Mn N4 O4 S2'
_chemical_formula_sum            'C24 H16 Mn N4 O4 S2'
_chemical_formula_weight         543.47
_chemical_name_systematic
;
(1,10-Phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(2-thioxo-1,2-
dihydropyridine-3-carboxylato-\k^2^<i>O</i>,<i>S</i>)manganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.177(6)
_cell_angle_beta                 90.079(5)
_cell_angle_gamma                102.429(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2369(7)
_cell_length_b                   11.0966(12)
_cell_length_c                   15.1290(17)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.95
_cell_volume                     1142.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16022
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             554
_exptl_crystal_size_max          .426
_exptl_crystal_size_mid          .089
_exptl_crystal_size_min          .069
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0545P)^2^+0.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3945
_reflns_number_total             4600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2275.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2226257
_cod_database_fobs_code          2226257