Coordination-directed one-dimensional coordination polymers generated from a new oxadiazole bridging ligand and Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I)
Yang, Rui; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section C 67 (2011) m176–m180; doi:10.1107/S0108270111016246

data_2018115
_publ_section_title
;
 Coordination-directed one-dimensional coordination polymers generated
 from a new oxadiazole bridging ligand and Hg<i>X</i>~2~ (<i>X</i> =
 Cl, Br and I)
;
_journal_coeditor_code           SQ3288
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m176
_journal_page_last               m180
_journal_paper_doi               10.1107/S0108270111016246
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg2 Br2 (C28 H24 N4 O3)] , C H4 O'
_chemical_formula_moiety         'C28 H24 Br2 Hg N4 O3, C H4 O'
_chemical_formula_sum            'C29 H28 Br2 Hg N4 O4'
_chemical_formula_weight         856.96
_chemical_name_systematic
;
<i>catena</i>-poly[[[dibromidomercury(II)]-\m-2,5-bis{5-methyl-
2-[(4-pyridyl)methoxy]phenyl}-1,3,4-oxadiazole] methanol monosolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.747(2)
_cell_angle_beta                 99.101(2)
_cell_angle_gamma                98.902(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8247(12)
_cell_length_b                   12.9673(18)
_cell_length_c                   13.0197(18)
_cell_measurement_reflns_used    4801
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.056
_cell_measurement_theta_min      2.403
_cell_volume                     1441.5(3)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7538
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    8.153
_exptl_absorpt_correction_T_max  0.4961
_exptl_absorpt_correction_T_min  0.1389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.725
_refine_diff_density_min         -3.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                4754
_reflns_number_total             5274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3288.cif
_cod_data_source_block           III
_cod_database_code               2018115
_cod_database_fobs_code          2018115