Bis(azido-κ<i>N</i>)bis[6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine-κ^2^<i>N</i>^1^,<i>N</i>^6^]manganese(II)
Wang, Kun-Miao; Liu, Zhi-Hua; Zheng, Qi; Liu, Chun-Bo; Miao, Ming-Ming; Acta Crystallographica Section E 68 (2012) m427–; doi:10.1107/S160053681201046X

data_2234360
_publ_section_title
;
 Bis(azido-\k<i>N</i>)bis[6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine-\k^2^<i>N</i>^1^,<i>N</i>^6^]manganese(II)
;
_journal_coeditor_code           PV2519
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m427
_journal_paper_doi               10.1107/S160053681201046X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (N3)2 (C8 H8 N6)2]'
_chemical_formula_moiety         'C16 H16 Mn N18 '
_chemical_formula_sum            'C16 H16 Mn N18'
_chemical_formula_weight         515.41
_chemical_name_systematic
;
Bis(azido-\k<i>N</i>)bis[6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine-
\k^2^<i>N</i>^1^,<i>N</i>^6^]manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.044(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.330(3)
_cell_length_b                   14.412(3)
_cell_length_c                   9.1915(17)
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5568
_cell_measurement_theta_min      2.4654
_cell_volume                     2199.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEXII 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7095
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                1562
_reflns_number_total             2600
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2519.cif
_cod_data_source_block           I
_cod_original_cell_volume        2199.8(7)
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234360
_cod_database_fobs_code          2234360