Mercury(II) Diphosphate, Hg~2~P~2~O~7~
Weil, Matthias; Glaum, Robert; Acta Crystallographica Section C 53 (1997) 1000–1003; doi:10.1107/S0108270197003879

data_2006377
_publ_section_title
;
 Mercury(II) Diphosphate, Hg~2~P~2~O~7~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1000
_journal_page_last               1003
_journal_paper_doi               10.1107/S0108270197003879
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         Hg~2~P~2~O~7~
_chemical_formula_structural     Hg~2~P~2~O~7~
_chemical_formula_sum            'Hg2 O7 P2'
_chemical_formula_weight         575.12
_chemical_melting_point          660(10)
_chemical_name_common            mercury(II)-pyrophosphate
_chemical_name_systematic        di-mercury(II)-diphosphate
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.73(2)
_cell_angle_beta                 113.33(2)
_cell_angle_gamma                80.53(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7060(10)
_cell_length_b                   6.8060(10)
_cell_length_c                   6.9970(10)
_cell_measurement_reflns_used    '35 reflections (from a Guinier photograph)'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      6.94
_cell_volume                     286.65(9)
_computing_cell_refinement       'STADI-4 Software'
_computing_data_collection       'STADI-4 Software(Stoe & Cie, 1995)'
_computing_data_reduction        'STADI-4 Software'
_computing_molecular_graphics
'ATOMS (Dowty, 1995) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'AED-2 diffractometer (Siemens)'
_diffrn_measurement_method       \q/2\q
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3372
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    54.036
_exptl_absorpt_correction_T_max  0.0919
_exptl_absorpt_correction_T_min  0.0445
_exptl_absorpt_correction_type
'numerical absorption correction using HABITUS (Herrendorf, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.668
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.411
_refine_diff_density_min         -2.358
_refine_ls_extinction_coef       0.0369(12)
_refine_ls_extinction_method     SHELXL-93
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    'No H atoms in structure'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_obs          .0266
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0662
_refine_ls_wR_factor_obs         .0602
_reflns_number_observed          1411
_reflns_number_total             1686
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1174.cif
_cod_data_source_block           Hg2P2O7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        286.65(7)
_cod_database_code               2006377