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_2018114
_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 Cl2 (C28 H24 N4 O3)] , C H4 O'
_chemical_formula_moiety         'C28 H24 Cl2 Hg N4 O3, C H4 O'
_chemical_formula_sum            'C29 H28 Cl2 Hg N4 O4'
_chemical_formula_weight         768.04
_chemical_name_systematic
;
<i>catena</i>-poly[[[dichloridomercury(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                95.232(3)
_cell_angle_beta                 97.758(3)
_cell_angle_gamma                99.318(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8422(18)
_cell_length_b                   12.927(3)
_cell_length_c                   13.066(3)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.509
_cell_measurement_theta_min      2.361
_cell_volume                     1450.5(6)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7519
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.531
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.508
_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     363
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4319
_reflns_number_total             5294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3288.cif
_cod_data_source_block           II
_cod_original_cell_volume        1450.5(5)
_cod_database_code               2018114
_cod_database_fobs_code          2018114