[Hg(pyridine)~2~][Cr~2~O~7~], a compound used for a quick assay method to quantify soluble Hg^II^ ions
Matthias Weil; Acta Crystallographica Section E 57 (2001) m322–m324; doi:10.1107/S1600536801010455

data_2200422
_publ_section_title
;
 [Hg(pyridine)~2~][Cr~2~O~7~], a compound used for a quick assay method
 to quantify soluble Hg^II^ ions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m322
_journal_page_last               m324
_journal_paper_doi               10.1107/S1600536801010455
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Hg (C5 H5 N1)2] [Cr2 O7]'
_chemical_formula_moiety         'Hg N2 C10 H10 2+, Cr2 O7 2-'
_chemical_formula_sum            'C10 H10 Cr2 Hg N2 O7'
_chemical_formula_weight         574.79
_chemical_name_systematic
;
bis(pyridine-N)mercury(II) dichromate(VI)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4741(5)
_cell_length_b                   15.0135(5)
_cell_length_c                   14.0407(5)
_cell_measurement_reflns_used    10078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.278
_cell_measurement_theta_min      2.714
_cell_volume                     2955.89(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS for WINDOWS (Dowty, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens 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     .71073
_diffrn_reflns_av_R_equivalents  .0302
_diffrn_reflns_av_sigmaI/netI    .0192
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19668
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.840
_exptl_absorpt_correction_T_max  .611956
_exptl_absorpt_correction_T_min  .366355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          .100
_exptl_crystal_size_mid          .065
_exptl_crystal_size_min          .040
_refine_diff_density_max         1.055
_refine_diff_density_min         -.582
_refine_ls_extinction_coef       .000071(11)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          .0241
_refine_ls_R_factor_gt           .0178
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0166P)^2^+2.3706P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0458
_reflns_number_gt                3186
_reflns_number_total             3683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6087.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200422
_cod_database_fobs_code          2200422