Aquadithiocyanato(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) dimethylformamide solvate
Xiu-Ping Sun; Wen Gu; Xin Liu; Acta Crystallographica Section E 63 (2007) m1027–m1028; doi:10.1107/S1600536807010768

data_2212934
_publ_section_title
;
 Aquadithiocyanato(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II)
 dimethylformamide solvate
;
_journal_coeditor_code           IM2002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1027
_journal_page_last               m1028
_journal_paper_doi               10.1107/S1600536807010768
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (S C N)2 (C18 H12 N6) (H2 O)], C3 H7 N O'
_chemical_formula_moiety         'C20 H14 Mn N8 O S2, C3 H7 N O'
_chemical_formula_sum            'C23 H21 Mn N9 O2 S2'
_chemical_formula_weight         574.55
_chemical_name_systematic
;
Aquadithiocyanatobis(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II)
dimethylformamide solvate
;
_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                 101.519(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.899(2)
_cell_length_b                   9.5720(10)
_cell_length_c                   20.738(3)
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.35
_cell_volume                     2703.4(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14839
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.795566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0577P)^2^+0.8435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                3423
_reflns_number_total             5503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        2703.3(6)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212934
_cod_database_fobs_code          2212934