Bis(2-methyl-4-nitroanilinium) tetrachloridomercurate(II)
Dinesh, Jasrotia; Rademeyer, Melanie; Billing, David G.; Lemmerer, Andreas; Acta Crystallographica Section E 64 (2008) m1598–; doi:10.1107/S1600536808038415

data_2220065
_publ_section_title
;
 Bis(2-methyl-4-nitroanilinium) tetrachloridomercurate(II)
;
_journal_coeditor_code           BG2223
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1598
_journal_paper_doi               10.1107/S1600536808038415
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C7 H9 N2 O2)2 [Hg Cl4]'
_chemical_formula_moiety         '2(C7 H9 N2 O2 +), Cl4 Hg 2-'
_chemical_formula_sum            'C14 H18 Cl4 Hg N4 O4'
_chemical_formula_weight         648.71
_chemical_melting_point          441
_chemical_name_systematic
;
Bis(2-methyl-4-nitroanilinium) tetrachloridomercurate(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2527(11)
_cell_length_b                   30.059(4)
_cell_length_c                   8.3038(10)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.225
_cell_volume                     2059.9(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker SMART 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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10307
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.23
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.018
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.045
_refine_diff_density_min         -2.887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.077P)^2^+1.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2197
_reflns_number_total             3174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2223.cif
_cod_data_source_block           I
_cod_database_code               2220065
_cod_database_fobs_code          2220065