One-dimensional coordination polymers generated from a new triazole bridging ligand and Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I): characterization and luminescent properties
Qin, Na; Zhao, Chao-Wei; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin; Acta Crystallographica Section C 68 (2012) m147–m151; doi:10.1107/S0108270112017659

data_2018516
_publ_section_title
;
 One-dimensional coordination polymers generated from a new triazole
 bridging ligand and Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I):
 characterization and luminescent properties
;
_journal_coeditor_code           WQ3013
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m147
_journal_page_last               m151
_journal_paper_doi               10.1107/S0108270112017659
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg3 I6 (C18 H14 N6)2], C2 H3 N'
_chemical_formula_moiety         'C36 H28 I6 Hg3 N12, C2 H3 N'
_chemical_formula_sum            'C38 H31 Hg3 I6 N13'
_chemical_formula_weight         2032.93
_chemical_name_systematic
;
<i>catena</i>-poly[[tris[diiodidomercury(II)]-bis{\m~3~-4-amino-
5-(pyridin-3-yl)-3-[4-(pyridin-4-yl)phenyl]-4<i>H</i>-1,2,4-triazole}]
acetonitrile monosolvate]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.822(3)
_cell_length_b                   28.976(7)
_cell_length_c                   13.309(3)
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.314
_cell_volume                     4945(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24554
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    13.080
_exptl_absorpt_correction_T_max  0.6227
_exptl_absorpt_correction_T_min  0.0588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.597
_refine_diff_density_min         -1.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0671P)^2^+52.8532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                3888
_reflns_number_total             4701
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wq3013.cif
_cod_data_source_block           III
_cod_database_code               2018516
_cod_database_fobs_code          2018516