#------------------------------------------------------------------------------
#$Date: 2021-03-29 12:35:57 +0300 (Mon, 29 Mar 2021) $
#$Revision: 263417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561340.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_1561340
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         'C3 H6 Hg4 O6 P2'
_chemical_formula_sum            'C3 H6 Hg4 O6 P2'
_chemical_formula_weight         1002.38
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9725(7)
_cell_length_b                   10.4147(7)
_cell_length_c                   8.3646(6)
_cell_measurement_reflns_used    11531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      2.59
_cell_volume                     1042.98(12)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11531
_diffrn_reflns_theta_full        32.44
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    59.005
_exptl_absorpt_correction_T_max  0.0298
_exptl_absorpt_correction_T_min  0.0203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.245
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.580
_refine_ls_extinction_coef       0.00075(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0384
_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)+(0.0327P)²+50.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                782
_reflns_number_total             1005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-243-83.cif
_cod_data_source_block           Hg4O6P2C3H6
_cod_original_sg_symbol_Hall     -C2c2
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               1561340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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 0.10574(3) 0.16901(4) 0.01990(5) 0.01534(16) Uani 1 1 d . . .
P1 P 0.2688(3) 0.0571(3) -0.2500 0.0060(6) Uiso 1 2 d S . .
O1 O 0.2694(6) 0.1420(6) -0.0996(8) 0.0119(13) Uani 1 1 d . . .
O2 O 0.1689(8) -0.0355(9) -0.2500 0.0118(18) Uiso 1 2 d S . .
C1 C 0.3952(11) -0.0364(14) -0.2500 0.013(2) Uani 1 2 d S . .
H1A H 0.3953 -0.0914 -0.1564 0.016 Uiso 0.50 1 calc PR . .
H1B H 0.3953 -0.0914 -0.3436 0.016 Uiso 0.50 1 calc PR . .
C2 C 0.5000 0.042(2) -0.2500 0.024(5) Uiso 1 4 d S . .
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 0.0040(2) 0.0170(2) 0.0251(2) 0.00178(14) 0.00162(13) 0.00164(13)
O1 0.008(3) 0.013(3) 0.015(3) -0.005(2) 0.004(2) -0.001(2)
C1 0.003(5) 0.015(6) 0.020(6) 0.000 0.000 -0.004(5)
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 O2 90.5(3) . 3
O1 Hg1 Hg1 152.06(18) . 11
O2 Hg1 Hg1 107.7(2) 3 11
O1 Hg1 O1 72.5(3) . 13
O2 Hg1 O1 92.9(3) 3 13
Hg1 Hg1 O1 125.73(15) 11 13
O2 P1 O1 111.4(3) . .
O2 P1 O1 111.4(3) . 10
O1 P1 O1 109.8(6) . 10
O2 P1 C1 108.4(6) . .
O1 P1 C1 107.9(4) . .
O1 P1 C1 107.9(4) 10 .
P1 O1 Hg1 116.0(4) . .
P1 O1 Hg1 131.1(4) . 13
Hg1 O1 Hg1 107.5(3) . 13
P1 O2 Hg1 125.9(2) . 12
P1 O2 Hg1 125.9(2) . 3
Hg1 O2 Hg1 101.1(3) 12 3
C2 C1 P1 114.2(12) . .
C1 C2 C1 114(2) . 11_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1 2.217(7) .
Hg1 O2 2.492(6) 3
Hg1 Hg1 2.5321(7) 11
Hg1 O1 2.561(7) 13
P1 O2 1.536(10) .
P1 O1 1.537(7) .
P1 O1 1.538(7) 10
P1 C1 1.800(14) .
O1 Hg1 2.560(7) 13
O2 Hg1 2.492(6) 12
O2 Hg1 2.492(6) 3
C1 C2 1.497(19) .
C2 C1 1.497(19) 11_655
