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#$Date: 2021-03-29 12:35:57 +0300 (Mon, 29 Mar 2021) $
#$Revision: 263417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561336
loop_
_publ_author_name
'Padalwar, Nitin Balkrushna'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Synthetic and structural investigations of mercurous and mercuric
 organophosphonates and phenylarsonates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              83
_journal_page_last               94
_journal_paper_doi               10.1016/j.jssc.2016.08.012
_journal_volume                  243
_journal_year                    2016
_chemical_formula_moiety         'C12 H10 Hg2 O6 P2'
_chemical_formula_sum            'C12 H10 Hg2 O6 P2'
_chemical_formula_weight         713.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.392(15)
_cell_angle_beta                 99.452(13)
_cell_angle_gamma                90.074(9)
_cell_formula_units_Z            2
_cell_length_a                   5.5393(18)
_cell_length_b                   7.8707(18)
_cell_length_c                   16.846(5)
_cell_measurement_reflns_used    11582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      1.25
_cell_volume                     712.2(4)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega 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  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11582
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    21.779
_exptl_absorpt_correction_T_max  0.2194
_exptl_absorpt_correction_T_min  0.0738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.729
_refine_diff_density_min         -3.721
_refine_diff_density_rms         0.811
_refine_ls_extinction_coef       0.0102(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2898
_reflns_number_gt                2153
_reflns_number_total             3474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-243-83.cif
_cod_data_source_block           Hg2O6P2C12H10
_cod_original_cell_volume        712.2(3)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.31580(16) 0.14161(12) -0.06544(6) 0.0318(4) Uani 1 1 d . . .
Hg2 Hg 0.38130(16) 0.35819(12) 0.06548(6) 0.0318(4) Uani 1 1 d . . .
P1 P 0.2454(9) 0.7244(7) 0.1814(3) 0.0195(11) Uani 1 1 d . . .
P2 P 0.0648(9) -0.2246(7) -0.1822(3) 0.0192(11) Uani 1 1 d . . .
O1 O 0.395(3) 0.565(2) 0.1662(11) 0.030(4) Uani 1 1 d . . .
O2 O 0.287(2) 0.8538(19) 0.1324(9) 0.022(3) Uiso 1 1 d . . .
O3 O -0.028(3) 0.676(2) 0.1682(9) 0.028(4) Uani 1 1 d . . .
O4 O 0.233(3) -0.067(2) -0.1657(11) 0.031(4) Uani 1 1 d . . .
O5 O 0.156(3) -0.355(2) -0.1329(10) 0.030(4) Uani 1 1 d . . .
O6 O -0.200(2) -0.177(2) -0.1681(10) 0.030(4) Uani 1 1 d . . .
C1 C 0.324(4) 0.811(3) 0.2851(15) 0.026(5) Uani 1 1 d . . .
C2 C 0.548(4) 0.914(3) 0.3165(14) 0.030(5) Uani 1 1 d . . .
H2 H 0.6518 0.9324 0.2804 0.036 Uiso 1 1 calc R . .
C3 C 0.610(4) 0.985(3) 0.3969(14) 0.028(5) Uani 1 1 d . . .
H3 H 0.7521 1.0537 0.4131 0.033 Uiso 1 1 calc R . .
C4 C 0.469(4) 0.960(3) 0.4588(15) 0.027(5) Uani 1 1 d . . .
C5 C 0.253(4) 0.857(3) 0.4252(15) 0.031(6) Uani 1 1 d . . .
H5 H 0.1487 0.8362 0.4606 0.038 Uiso 1 1 calc R . .
C6 C 0.190(5) 0.787(3) 0.3442(17) 0.036(6) Uiso 1 1 d . . .
H6 H 0.0468 0.7182 0.3281 0.044 Uiso 1 1 calc R . .
C7 C 0.038(3) -0.312(3) -0.2858(14) 0.021(4) Uani 1 1 d . . .
C8 C 0.227(4) -0.420(3) -0.3168(14) 0.031(5) Uani 1 1 d . . .
H8 H 0.3601 -0.4457 -0.2800 0.037 Uiso 1 1 calc R . .
C9 C 0.215(4) -0.485(3) -0.3978(16) 0.030(5) Uiso 1 1 d . . .
H9 H 0.3464 -0.5463 -0.4149 0.036 Uiso 1 1 calc R . .
C10 C 0.014(4) -0.463(3) -0.4561(13) 0.021(4) Uani 1 1 d . . .
C11 C -0.175(5) -0.362(3) -0.4258(17) 0.035(5) Uiso 1 1 d . . .
H11 H -0.3165 -0.3455 -0.4615 0.042 Uiso 1 1 calc R . .
C12 C -0.152(4) -0.289(3) -0.3444(14) 0.031(5) Uani 1 1 d . . .
H12 H -0.2768 -0.2193 -0.3282 0.037 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Hg1 Hg2 170.8(5) . .
O4 Hg1 O2 79.3(5) . 2_665
Hg2 Hg1 O2 107.9(3) . 2_665
O1 Hg2 Hg1 170.9(5) . .
O1 Hg2 O5 79.5(6) . 2_655
Hg1 Hg2 O5 108.1(4) . 2_655
O2 P1 O1 113.9(10) . .
O2 P1 O3 109.9(9) . .
O1 P1 O3 110.9(9) . .
O2 P1 C1 110.2(10) . .
O1 P1 C1 106.1(10) . .
O3 P1 C1 105.3(9) . .
O5 P2 O4 112.5(10) . .
O5 P2 O6 109.4(9) . .
O4 P2 O6 112.0(9) . .
O5 P2 C7 110.1(10) . .
O4 P2 C7 107.1(9) . .
O6 P2 C7 105.4(9) . .
P1 O1 Hg2 132.9(11) . .
P1 O2 Hg1 121.8(8) . 2_665
P2 O4 Hg1 133.3(10) . .
P2 O5 Hg2 121.9(8) . 2_655
C6 C1 C2 114(2) . .
C6 C1 P1 125(2) . .
C2 C1 P1 120.9(16) . .
C3 C2 C1 121.7(19) . .
C2 C3 C4 124(2) . .
C4 C4 C5 124(2) 2_676 .
C4 C4 C3 123(3) 2_676 .
C5 C4 C3 112(2) . .
C6 C5 C4 124(2) . .
C5 C6 C1 124(2) . .
C12 C7 C8 114(2) . .
C12 C7 P2 125.4(16) . .
C8 C7 P2 120.8(15) . .
C9 C8 C7 122(2) . .
C8 C9 C10 123(2) . .
C9 C10 C11 116(2) . .
C9 C10 C10 125(2) . 2_544
C11 C10 C10 119(2) . 2_544
C12 C11 C10 121(2) . .
C7 C12 C11 125(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O4 2.124(15) .
Hg1 Hg2 2.5062(13) .
Hg1 O2 2.634(13) 2_665
Hg2 O1 2.119(15) .
Hg2 O5 2.627(16) 2_655
P1 O2 1.462(15) .
P1 O1 1.513(15) .
P1 O3 1.529(17) .
P1 C1 1.74(3) .
P2 O5 1.471(17) .
P2 O4 1.504(17) .
P2 O6 1.558(13) .
P2 C7 1.74(2) .
O2 Hg1 2.634(13) 2_665
O5 Hg2 2.627(16) 2_655
C1 C6 1.38(3) .
C1 C2 1.45(3) .
C2 C3 1.36(3) .
C3 C4 1.44(3) .
C4 C4 1.40(5) 2_676
C4 C5 1.42(3) .
C5 C6 1.36(4) .
C7 C12 1.36(3) .
C7 C8 1.45(3) .
C8 C9 1.36(3) .
C9 C10 1.39(3) .
C10 C11 1.42(3) .
C10 C10 1.47(4) 2_544
C11 C12 1.37(4) .
