Syntheses, studies and crystal structures of coordination polymers and dinuclear complexes of mercury(II) halides and thiocyanate with a symmetrical Schiff base ligand
Ali Akbar Khandar; Veysel Turan Yilmaz; Ferdinando Costantino; Sedat Gumus; Seyed Abolfazl Hosseini-Yazdi; Ghodrat Mahmoudi; Inorganica Chimica Acta 393 (2012) 36–44; doi:10.1016/j.ica.2012.06.007

data_1512686
_publ_section_title
;
 Syntheses, studies and crystal structures of coordination polymers and
 dinuclear complexes of mercury(II) halides and thiocyanate with a
 symmetrical Schiff base ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1016/j.ica.2012.06.007
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C26 H22 Hg2 I4 N4'
_chemical_formula_weight         1299.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.640(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.320(7)
_cell_length_b                   8.786(6)
_cell_length_c                   16.418(11)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.04
_cell_volume                     1564.5(18)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15019
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.862
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                3396
_reflns_number_total             3838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2013-394-36-44-4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512686