Poly[di-μ-chlorido-μ-(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one-κ^2^<i>N</i>:<i>O</i>)-mercury(II)]
Turgunov, Kambarali K.; Wang, Yutian; Englert, Ulli; Shakhidoyatov, Khusnutdin M.; Acta Crystallographica Section E 67 (2011) m953–m954; doi:10.1107/S1600536811022471

data_2230859
_publ_section_title
;
 Poly[di-\m-chlorido-\m-(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one-\k^2^<i>N</i>:<i>O</i>)-mercury(II)]
;
_journal_coeditor_code           SI2358
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m953
_journal_page_last               m954
_journal_paper_doi               10.1107/S1600536811022471
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg Cl2 (C11 H10 N2 O)]'
_chemical_formula_moiety         'C11 H10 Cl2 Hg N2 O'
_chemical_formula_sum            'C11 H10 Cl2 Hg N2 O'
_chemical_formula_weight         457.70
_chemical_name_systematic
;
Poly[di-\m-chlorido-\m-(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-
9-one-\k^2^<i>N</i>:<i>O</i>)-mercury(II)]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.416(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7275(11)
_cell_length_b                   9.4705(13)
_cell_length_c                   16.729(2)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.15
_cell_volume                     1200.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART APEX (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13274
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    13.253
_exptl_absorpt_correction_T_max  0.4170
_exptl_absorpt_correction_T_min  0.1673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .08
_refine_diff_density_max         6.572
_refine_diff_density_min         -1.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.8193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2620
_reflns_number_total             3014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2358.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230859
_cod_database_fobs_code          2230859