Dibromido(2,4,6-tri-2-pyridyl-1,3,5-triazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II)
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1655–; doi:10.1107/S1600536811045211

data_2233058
_publ_section_title
;
 Dibromido(2,4,6-tri-2-pyridyl-1,3,5-triazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)manganese(II)
;
_journal_coeditor_code           ZQ2132
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1655
_journal_paper_doi               10.1107/S1600536811045211
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Br2 (C18 H12 N6)]'
_chemical_formula_moiety         'C18 H12 Br2 Mn N6'
_chemical_formula_sum            'C18 H12 Br2 Mn N6'
_chemical_formula_weight         527.10
_chemical_name_systematic
;Dibromido(2,4,6-tri-2-pyridyl-1,3,5-triazine-
\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)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                110.094(4)
_cell_angle_beta                 98.471(4)
_cell_angle_gamma                91.820(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7095(19)
_cell_length_b                   10.498(2)
_cell_length_c                   11.213(3)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.30
_cell_volume                     948.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6897
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.995
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0037P)^2^+4.4503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3124
_reflns_number_total             4548
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2132.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.5(4)
_cod_database_code               2233058
_cod_database_fobs_code          2233058