Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1-one]bis(thiocyanato-κ<i>N</i>)manganese(II)
Cai, Hua; Guo, Ying; Li, Jian-Gang; Acta Crystallographica Section E 66 (2010) m1605–; doi:10.1107/S1600536810047112

data_2228404
_publ_section_title
;
 Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^4^)propan-1-one]bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           HY2378
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1605
_journal_paper_doi               10.1107/S1600536810047112
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (N C S)2 (C11 H11 N3 O)4]'
_chemical_formula_moiety         'C46 H44 Mn N14 O4 S2'
_chemical_formula_sum            'C46 H44 Mn N14 O4 S2'
_chemical_formula_weight         976.03
_chemical_name_systematic
;
Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^4^)propan-1-
one]bis(thiocyanato-\k<i>N</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
_cell_angle_alpha                69.240(3)
_cell_angle_beta                 75.417(3)
_cell_angle_gamma                81.686(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9326(17)
_cell_length_b                   11.845(3)
_cell_length_c                   13.740(3)
_cell_measurement_reflns_used    1514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.80
_cell_volume                     1166.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6410
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2840
_reflns_number_total             4075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2378.cif
_cod_data_source_block           I
_cod_database_code               2228404
_cod_database_fobs_code          2228404