<i>trans</i>-Bis(isothiocyanato-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis[2,4,6-tri(4-pyridyl)-1,3,5-triazine-κ<i>N</i>^2^]manganese(II)
Kim, Jinkwon; Han, Sujin; Acta Crystallographica Section C 58 (2002) m521–m522; doi:10.1107/S0108270102016475

data_2013000
_publ_section_title
<i>trans</i>-Bis(isothiocyanato-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis[2,4,6-tri(4-pyridyl)-1,3,5-triazine-\k<i>N</i>^2^]manganese(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m521
_journal_page_last               m522
_journal_paper_doi               10.1107/S0108270102016475
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mn (NCS)2 (C18 H12 N6)2 (CH4 O)2]'
_chemical_formula_moiety         'C40 H32 Mn N14 O2 S2'
_chemical_formula_sum            'C40 H32 Mn N14 O2 S2'
_chemical_formula_weight         859.86
_chemical_name_systematic
;
trans-Bis(isothiocyanato-\kN)bis(methanol-\kO)bis[2,4,6-tri(4-pyridyl)-
1,3,5-triazine-\kN^4^]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                106.54(2)
_cell_angle_beta                 100.60(2)
_cell_angle_gamma                100.93(3)
_cell_formula_units_Z            1
_cell_length_a                   8.871(2)
_cell_length_b                   8.875(2)
_cell_length_c                   14.161(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      23
_cell_volume                     1015.3(5)
_computing_cell_refinement       'CELDIM (Enraf-Nonius, 1996)'
_computing_data_collection       'MACH3 (Enraf-Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3732
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             443
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.8244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                2796
_reflns_number_total             3571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1080.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1015.3(4)
_cod_database_code               2013000
_cod_database_fobs_code          2013000