#------------------------------------------------------------------------------
#$Date: 2021-03-29 11:35:57 +0200 (lun 29 de mar de 2021) $
#$Revision: 263417 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/13/1561335.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_1561335
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         'C6 H6 Hg2 O6 P2'
_chemical_formula_sum            'C6 H6 Hg2 O6 P2'
_chemical_formula_weight         637.23
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.043(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3443(10)
_cell_length_b                   5.4417(2)
_cell_length_c                   7.8749(3)
_cell_measurement_reflns_used    14418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.68
_cell_volume                     1038.38(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14418
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    29.849
_exptl_absorpt_correction_T_max  0.1543
_exptl_absorpt_correction_T_min  0.1543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.896
_refine_diff_density_min         -3.219
_refine_diff_density_rms         0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                903
_reflns_number_total             1018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-243-83.cif
_cod_data_source_block           Hg2O6P2C6H6
_cod_original_sg_symbol_Hall     -c2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.456901(17) 0.15428(7) 0.29683(5) 0.0213(2) Uani 1 1 d . . .
P1 P 0.12245(12) 0.1591(4) 0.4524(3) 0.0120(6) Uani 1 1 d . . .
O1 O 0.3912(4) 0.1856(12) 0.4079(11) 0.0223(18) Uani 1 1 d . . .
O2 O 0.0893(3) 0.2190(13) 0.2651(9) 0.0176(15) Uani 1 1 d . . .
O3 O 0.3847(3) 0.3797(11) 0.0111(10) 0.0171(16) Uani 1 1 d . . .
C1 C 0.1934(4) 0.2052(17) 0.4767(13) 0.015(2) Uani 1 1 d . . .
C2 C 0.2109(5) 0.417(2) 0.4055(15) 0.022(2) Uani 1 1 d . . .
H2 H 0.1849 0.5302 0.3434 0.026 Uiso 1 1 calc R . .
C3 C 0.2663(4) 0.4572(17) 0.4269(14) 0.017(2) Uani 1 1 d . . .
H3 H 0.2769 0.5957 0.3759 0.020 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0144(4) 0.0278(3) 0.0265(3) -0.00005(15) 0.0137(2) 0.00008(14)
P1 0.0128(14) 0.0125(12) 0.0144(13) -0.0009(8) 0.0096(11) -0.0013(8)
O1 0.018(5) 0.025(4) 0.032(5) -0.009(3) 0.021(4) -0.007(3)
O2 0.019(4) 0.020(3) 0.016(3) -0.002(3) 0.009(3) 0.002(3)
O3 0.019(4) 0.016(3) 0.018(4) 0.000(3) 0.008(3) 0.003(3)
C1 0.015(5) 0.013(4) 0.017(5) -0.001(4) 0.007(4) 0.002(4)
C2 0.017(6) 0.018(5) 0.032(6) 0.007(4) 0.011(5) 0.005(4)
C3 0.015(5) 0.013(4) 0.027(5) 0.010(4) 0.011(4) 0.003(4)
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
O1 Hg1 Hg1 171.5(2) . 2_655
O1 Hg1 O2 77.6(2) . 4_545
Hg1 Hg1 O2 109.00(15) 2_655 4_545
O2 P1 O1 114.4(5) . 7_556
O2 P1 O3 109.2(4) . 4_545
O1 P1 O3 110.3(4) 7_556 4_545
O2 P1 C1 109.5(5) . .
O1 P1 C1 106.6(5) 7_556 .
O3 P1 C1 106.6(4) 4_545 .
P1 O1 Hg1 136.8(5) 7_556 .
P1 O2 Hg1 117.9(4) . 4
C3 C1 C2 117.9(10) 7_556 .
C3 C1 P1 121.9(7) 7_556 .
C2 C1 P1 120.1(8) . .
C3 C2 C1 120.6(10) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C1 121.4(9) . 7_556
C2 C3 H3 119.3 . .
C1 C3 H3 119.3 7_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1 2.102(8) .
Hg1 Hg1 2.5022(8) 2_655
Hg1 O2 2.624(7) 4_545
P1 O2 1.504(7) .
P1 O1 1.506(8) 7_556
P1 O3 1.567(7) 4_545
P1 C1 1.769(11) .
O1 P1 1.506(8) 7_556
O2 Hg1 2.624(7) 4
O3 P1 1.567(7) 4
C1 C3 1.395(14) 7_556
C1 C2 1.408(15) .
C2 C3 1.382(15) .
C2 H2 0.9300 .
C3 C1 1.395(14) 7_556
C3 H3 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Hg1 Hg1 O1 P1 15(2) 2_655 . . 7_556
O2 Hg1 O1 P1 156.5(8) 4_545 . . 7_556
O1 P1 O2 Hg1 21.3(6) 7_556 . . 4
O3 P1 O2 Hg1 145.4(4) 4_545 . . 4
C1 P1 O2 Hg1 -98.3(5) . . . 4
O2 P1 C1 C3 -139.0(9) . . . 7_556
O1 P1 C1 C3 96.7(9) 7_556 . . 7_556
O3 P1 C1 C3 -21.1(10) 4_545 . . 7_556
O2 P1 C1 C2 44.2(9) . . . .
O1 P1 C1 C2 -80.0(9) 7_556 . . .
O3 P1 C1 C2 162.2(8) 4_545 . . .
C3 C1 C2 C3 1.8(17) 7_556 . . .
P1 C1 C2 C3 178.6(8) . . . .
C1 C2 C3 C1 -1.8(18) . . . 7_556
