The crystal structure, luminescence and nitrobenzene-sensing properties of a two-dimensional Mn^II^ coordination polymer based on 2,6-bis(imidazol-1-yl)pyridine
Wang, Yin-Lin; Long, Ling-Liang; Zhang, Jin-Fang; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615008529

data_2019934
_publ_section_title
;
 The crystal structure, luminescence and nitrobenzene-sensing properties
 of a two-dimensional Mn^II^ coordination polymer based on
 2,6-bis(imidazol-1-yl)pyridine
;
_journal_coeditor_code           FP3010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615008529
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (N C S)2 (C11 H9 N5)2]'
_chemical_formula_moiety         'C24 H18 Mn N12 S2'
_chemical_formula_sum            'C24 H18 Mn N12 S2'
_chemical_formula_weight         593.56
_chemical_name_systematic
Poly[bis[\m~2~-2,6-bis(imidazol-1-yl)pyridine-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis(thiocyanato-\k<i>N</i>)manganese]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 127.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.162(2)
_cell_length_b                   9.1537(18)
_cell_length_c                   16.348(5)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7986
_cell_measurement_theta_min      2.8827
_cell_volume                     1322.7(6)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'dtprofit.ref <b>[Scan method?]</b>'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.010
_diffrn_reflns_theta_min         3.204
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.3427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2169
_reflns_number_total             2510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fp3010sup1.cf
_cod_data_source_block           I
_cod_database_code               2019934
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.921
_shelx_hkl_checksum              34861
_shelx_res_checksum              9525
_cod_database_fobs_code 2019934