<i>catena</i>-Poly[[chlorido[1-(3-nitrophenyl)-2-(triphenylphosphoranylidene)ethanone-κ<i>C</i>^2^]mercury(II)]-μ-chlorido]
Dadrass, Alireza; Khalafy, Jabbar; Rahchamani, Hojjatollah; Nasri Koureh, Hassan; Yaghoobnejad Asl, Hooman; Acta Crystallographica Section E 68 (2012) m1400–m1401; doi:10.1107/S1600536812043073

data_2236078
_publ_section_title
;
 <i>catena</i>-Poly[[chlorido[1-(3-nitrophenyl)-2-(triphenylphosphoranylidene)ethanone-\k<i>C</i>^2^]mercury(II)]-\m-chlorido]
;
_journal_coeditor_code           BH2457
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1400
_journal_page_last               m1401
_journal_paper_doi               10.1107/S1600536812043073
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C26 H20 N O3 P)]'
_chemical_formula_moiety         'C26 H20 Cl2 Hg N O3 P'
_chemical_formula_sum            'C26 H20 Cl2 Hg N O3 P'
_chemical_formula_weight         696.89
_chemical_name_systematic
;
<i>catena</i>-Poly[[chlorido[1-(3-nitrophenyl)-2-
(triphenylphosphoranylidene)ethanone-\k<i>C</i>^2^]mercury(II)]-\m-chlorido]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.174(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.589(3)
_cell_length_b                   8.1026(17)
_cell_length_c                   25.231(6)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.02
_cell_volume                     2483.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29804
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    6.505
_exptl_absorpt_correction_T_max  0.4993
_exptl_absorpt_correction_T_min  0.1086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0340P)^2^+0.6725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                5049
_reflns_number_total             6143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2457.cif
_cod_data_source_block           I
_cod_original_cell_volume        2483.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236078
_cod_database_fobs_code          2236078