A monoclinic polymorph of dichlorido(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) m1306–; doi:10.1107/S1600536811034118

data_2231544
_publ_section_title
;
 A monoclinic polymorph of
 dichlorido(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           HP2014
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1306
_journal_paper_doi               10.1107/S1600536811034118
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Cl2 (C18 H12 N6)]'
_chemical_formula_moiety         'C18 H12 Cl2 Mn N6'
_chemical_formula_sum            'C18 H12 Cl2 Mn N6'
_chemical_formula_weight         438.18
_chemical_name_systematic
;dichlorido(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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8799(9)
_cell_length_b                   19.5524(16)
_cell_length_c                   8.6446(7)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.62
_cell_volume                     1804.9(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13299
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.825940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                2653
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hp2014.cif
_cod_data_source_block           global
_cod_original_cell_volume        1804.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231544