Bis(4,6-dimethyl-2-pyrimidinethiolato-κ^2^<i>N</i>,<i>S</i>)bis(methanol-κ<i>O</i>)manganese(II)
Li, Hai-Yan; Li, Hong-Xi; Tang, Xiao-Yan; Chen, Yang; Lang, Jian-Ping; Acta Crystallographica Section E 63 (2007) m2486–m2487; doi:10.1107/S1600536807042833

data_2215613
_publ_section_title
Bis(4,6-dimethyl-2-pyrimidinethiolato-\k^2^<i>N</i>,<i>S</i>)bis(methanol-\k<i>O</i>)manganese(II)
_journal_coeditor_code           NG2320
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2486
_journal_page_last               m2487
_journal_paper_doi               10.1107/S1600536807042833
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C6 H7 N2 S)2 (C H4 O)2]'
_chemical_formula_moiety         'C14 H22 Mn N4 O2 S2'
_chemical_formula_sum            'C14 H22 Mn N4 O2 S2'
_chemical_formula_weight         397.44
_chemical_name_systematic
;
Bis(4,6-dimethyl-2-pyrimidinethiolato-\k^2^<i>N</i>,<i>S</i>)-\
bis(methanol-\k<i>O</i>)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                 99.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.150(3)
_cell_length_b                   8.6713(17)
_cell_length_c                   13.890(3)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1979
_cell_volume                     1800.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8481
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+3.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1565
_reflns_number_total             1656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        1800.7(6)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2215613
_cod_database_fobs_code          2215613