Counter-ion influence on the coordination mode of the 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo) ligand in mercury(ii) coordination polymers, [Hg(bpo)nX2]: X = I‒, Br‒, SCN‒, N3‒ and NO2‒; spectroscopic, thermal, fluorescence and structural studies
Mahmoudi, Ghodrat; Morsali, Ali; CrystEngComm 9 (2007) 1062–; doi:10.1039/b707228g

data_7202950
_publ_section_title
;
 Counter-ion influence on the coordination mode of the
 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo) ligand in mercury(ii)
 coordination polymers, [Hg(bpo)nX2]: X = I--, Br--, SCN--, N3-- and
 NO2--; spectroscopic, thermal, fluorescence and structural studies
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1062
_journal_paper_doi               10.1039/b707228g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C24 H16 Hg N14 O2'
_chemical_formula_sum            'C24 H16 Hg N14 O2'
_chemical_formula_weight         733.10
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.044(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6509(5)
_cell_length_b                   15.9095(8)
_cell_length_c                   7.2480(4)
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.56
_cell_volume                     1226.44(11)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL, v. 5.10 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL, v. 5.10 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL, v. 5.10 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL, v. 5.10 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker X8-APEX-II 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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12413
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.331
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2190
_reflns_number_total             2654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b707228g.txt
_cod_data_source_block           ATob
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202950