Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-κ^2^<i>N</i>,<i>N</i>']manganese(II) monohydrate
Eltayeb, Naser Eltaher; Guan, Teoh Siang; Yamin, Bohari M.; Acta Crystallographica Section E 62 (2006) m2284–m2286; doi:10.1107/S1600536806032934

data_2210293
_publ_section_title
;Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\k^2^<i>N</i>,<i>N</i>']manganese(II)
 monohydrate
;
_journal_coeditor_code           HK2107
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2284
_journal_page_last               m2286
_journal_paper_doi               10.1107/S1600536806032934
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn Cl2 (C20 H14 N4)2], H2 O'
_chemical_formula_moiety         'C40 H28 Cl2 Mn N8, H2 O'
_chemical_formula_sum            'C40 H30 Cl2 Mn N8 O'
_chemical_formula_weight         764.56
_chemical_name_systematic
;
Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-trizine-\k^2^N,N']manganese(II)
monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.610(5)
_cell_length_b                   16.166(3)
_cell_length_c                   8.9590(17)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.5
_cell_volume                     3564.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19243
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983), with 3152 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.036
_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^)+(0.0424P)^2^+0.1974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                5788
_reflns_number_total             6877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2107.cif
_cod_data_source_block           I
_cod_original_cell_volume        3564.4(11)
_cod_database_code               2210293
_cod_database_fobs_code          2210293