(4,5-Diazafluoren-9-one-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>S</i>)mercury(II)
Notash, Behrouz; Safari, Nasser; Amani, Vahid; Acta Crystallographica Section E 67 (2011) m418–; doi:10.1107/S1600536811008142

data_2229698
_publ_section_title
;
 (4,5-Diazafluoren-9-one-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>S</i>)mercury(II)
;
_journal_coeditor_code           HY2412
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m418
_journal_paper_doi               10.1107/S1600536811008142
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg (N C S)2 (C11 H6 N2 O)]'
_chemical_formula_moiety         'C13 H6 Hg N4 O S2'
_chemical_formula_sum            'C13 H6 Hg N4 O S2'
_chemical_formula_weight         498.95
_chemical_name_systematic
;
(4,5-Diazafluoren-9-one-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-
\k<i>S</i>)mercury(II)
;
_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                 94.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.570(2)
_cell_length_b                   16.112(3)
_cell_length_c                   8.3390(17)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.31
_cell_volume                     1416.1(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4787
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    11.165
_exptl_absorpt_correction_T_max  0.059
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.610
_refine_diff_density_min         -1.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0771P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                1737
_reflns_number_total             1903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2412.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229698
_cod_database_fobs_code          2229698