(2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>S</i>)mercury(II)
Warad, Ismail; Hadda, Taibi Ben; Hammouti, Belkheir; Haddad, Salim F.; Acta Crystallographica Section E 68 (2012) m1259–; doi:10.1107/S1600536812038160

data_2236681
_publ_section_title
;
 (2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>S</i>)mercury(II)
;
_journal_coeditor_code           VN2049
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1259
_journal_paper_doi               10.1107/S1600536812038160
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg (N C S)2 (C14 H12 N2)]'
_chemical_formula_moiety         'C16 H12 Hg N4 S2'
_chemical_formula_sum            'C16 H12 Hg N4 S2'
_chemical_formula_weight         525.01
_chemical_name_common            2,9-DM-1,10-phen.Hg(SCN)2
_chemical_name_systematic
;(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-
\k<i>S</i>)mercury(II)
;
_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           SHELXL-97
_cell_angle_alpha                77.205(4)
_cell_angle_beta                 84.015(4)
_cell_angle_gamma                89.802(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1593(4)
_cell_length_b                   11.2985(5)
_cell_length_c                   18.9456(9)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1500
_cell_measurement_theta_min      3.0984
_cell_volume                     1693.55(14)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2010)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11206
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    9.337
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelpiped
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.130
_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     419
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0191P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4876
_reflns_number_total             5985
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2049.cif
_cod_data_source_block           I
_cod_database_code               2236681
_cod_database_fobs_code          2236681