Poly[bis[μ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]dichloridomanganese(II)]
Ding, Bin; Zou, Hong-Ai; Acta Crystallographica Section E 66 (2010) m932–; doi:10.1107/S1600536810026322

data_2227017
_publ_section_title
;
 Poly[bis[\m-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]dichloridomanganese(II)]
;
_journal_coeditor_code           NG2796
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m932
_journal_paper_doi               10.1107/S1600536810026322
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn Cl2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C24 H24 Cl2 Mn N12'
_chemical_formula_sum            'C24 H24 Cl2 Mn N12'
_chemical_formula_weight         606.39
_chemical_name_systematic
;
Poly[bis[\m-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-
\k^2^<i>N</i>^4^:<i>N</i>^4'^]dichloridomanganese(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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.775(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5863(16)
_cell_length_b                   21.925(5)
_cell_length_c                   8.8442(18)
_cell_measurement_reflns_used    1682
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.84
_cell_volume                     1392.8(5)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7263
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.645225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1660
_reflns_number_total             2587
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2796.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227017
_cod_database_fobs_code          2227017