<i>catena</i>-Poly[[(2-aminopyrimidine-κ<i>N</i>^1^)(thiocyanato-κ<i>S</i>)mercury(II)]-μ-thiocyanato-κ^2^<i>S</i>:<i>N</i>]
Hoseinzadeh, Fatemeh; Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m646–; doi:10.1107/S1600536812016790

data_2234535
_publ_section_title
;
 <i>catena</i>-Poly[[(2-aminopyrimidine-\k<i>N</i>^1^)(thiocyanato-\k<i>S</i>)mercury(II)]-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>]
;
_journal_coeditor_code           BT5873
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m646
_journal_paper_doi               10.1107/S1600536812016790
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg (N C S)2 (C4 H5 N3)]'
_chemical_formula_sum            'C6 H5 Hg N5 S2'
_chemical_formula_weight         411.88
_chemical_name_systematic
;
<i>catena</i>-Poly[[(2-aminopyrimidine-\k<i>N</i>^1^)(thiocyanato-
\k<i>S</i>)mercury(II)]-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 136.222(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.819(2)
_cell_length_b                   6.0060(4)
_cell_length_c                   20.1176(15)
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.93
_cell_volume                     2158.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7675
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    14.616
_exptl_absorpt_correction_T_max  0.2215
_exptl_absorpt_correction_T_min  0.0394
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.715
_refine_diff_density_min         -1.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                1671
_reflns_number_total             2131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5873.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H5 Hg1 N5 S2'
_cod_database_code               2234535
_cod_database_fobs_code          2234535