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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/1/56/13/1561342.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_1561342
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         'C7 H9 Hg O4 P'
_chemical_formula_sum            'C7 H9 Hg O4 P'
_chemical_formula_weight         388.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.592(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1488(12)
_cell_length_b                   5.9835(5)
_cell_length_c                   10.4012(8)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.80
_cell_measurement_theta_min      1.35
_cell_volume                     940.94(13)
_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 0.734
_diffrn_measured_fraction_theta_max 0.734
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6498
_diffrn_reflns_theta_full        33.80
_diffrn_reflns_theta_max         33.80
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    16.505
_exptl_absorpt_correction_T_max  0.4925
_exptl_absorpt_correction_T_min  0.1369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         8.514
_refine_diff_density_min         -4.762
_refine_diff_density_rms         0.872
_refine_ls_extinction_coef       0.0058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                1930
_reflns_number_total             2781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-243-83.cif
_cod_data_source_block           HgO4PC7H9
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.01618(4) 0.72291(9) 0.63371(5) 0.0248(3) Uani 1 1 d . . .
P1 P 0.8834(2) 0.6856(5) 0.8610(3) 0.0179(7) Uani 1 1 d . . .
O1 O 0.9492(7) 0.8552(16) 0.9190(8) 0.025(2) Uani 1 1 d . . .
O2 O 0.8941(6) 0.4582(15) 0.9347(7) 0.024(2) Uani 1 1 d . . .
O3 O 0.8932(6) 0.6446(17) 0.7170(8) 0.0216(19) Uani 1 1 d . . .
O1W O 1.1423(9) 0.6805(18) 0.8150(10) 0.037(3) Uani 1 1 d . . .
C1 C 0.7723(11) 0.779(2) 0.8819(14) 0.027(3) Uani 1 1 d . . .
H1A H 0.7631 0.7842 0.9733 0.033 Uiso 1 1 calc R . .
H1B H 0.7656 0.9294 0.8483 0.033 Uiso 1 1 calc R . .
C2 C 0.7027(10) 0.635(3) 0.8174(14) 0.033(3) Uani 1 1 d . . .
C3 C 0.6627(14) 0.694(3) 0.697(2) 0.046(5) Uani 1 1 d . . .
H3 H 0.6769 0.8293 0.6600 0.056 Uiso 1 1 calc R . .
C4 C 0.6032(14) 0.555(5) 0.6342(19) 0.065(6) Uani 1 1 d . . .
H4 H 0.5792 0.5937 0.5528 0.078 Uiso 1 1 calc R . .
C5 C 0.5784(13) 0.360(5) 0.689(2) 0.065(6) Uani 1 1 d . . .
H5 H 0.5363 0.2686 0.6464 0.079 Uiso 1 1 calc R . .
C6 C 0.615(2) 0.298(4) 0.806(3) 0.066(7) Uani 1 1 d . . .
H6 H 0.5992 0.1629 0.8427 0.079 Uiso 1 1 calc R . .
C7 C 0.6760(13) 0.438(4) 0.8707(17) 0.050(5) Uani 1 1 d . . .
H7 H 0.6994 0.3980 0.9521 0.059 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 0.0410(4) 0.0148(4) 0.0187(3) 0.00059(16) 0.0012(2) -0.0047(2)
P1 0.0313(18) 0.0097(16) 0.0126(13) -0.0004(10) 0.0016(12) -0.0013(13)
O1 0.046(6) 0.013(5) 0.016(4) -0.003(3) -0.004(4) -0.003(5)
O2 0.039(6) 0.014(5) 0.019(4) 0.004(3) 0.006(4) 0.007(4)
O3 0.026(5) 0.020(5) 0.019(4) 0.002(3) 0.002(3) 0.001(4)
O1W 0.069(9) 0.020(6) 0.021(5) -0.003(4) 0.001(5) 0.003(6)
C1 0.030(7) 0.031(9) 0.021(7) -0.005(5) -0.003(5) 0.002(6)
C2 0.031(8) 0.031(9) 0.038(8) 0.003(6) 0.008(6) 0.000(7)
C3 0.039(10) 0.048(12) 0.052(11) 0.014(9) 0.005(8) 0.011(9)
C4 0.058(13) 0.09(2) 0.044(10) -0.006(11) -0.007(9) -0.003(13)
C5 0.040(11) 0.071(17) 0.085(17) -0.017(14) -0.004(11) -0.007(12)
C6 0.069(17) 0.047(15) 0.083(19) 0.005(11) 0.016(14) 0.001(12)
C7 0.055(12) 0.044(12) 0.049(10) 0.003(8) 0.008(9) -0.005(10)
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
O2 Hg1 O3 150.7(4) 2_756 .
O2 Hg1 O1 113.0(3) 2_756 2_746
O3 Hg1 O1 95.9(4) . 2_746
O2 Hg1 O1 93.4(3) 2_756 4_575
O3 Hg1 O1 90.3(3) . 4_575
O1 Hg1 O1 72.0(4) 2_746 4_575
O2 Hg1 O1W 81.4(4) 2_756 .
O3 Hg1 O1W 107.5(3) . .
O1 Hg1 O1W 85.0(3) 2_746 .
O1 Hg1 O1W 152.4(4) 4_575 .
O1 P1 O3 113.2(5) . .
O1 P1 O2 109.9(5) . .
O3 P1 O2 109.0(5) . .
O1 P1 C1 109.9(6) . .
O3 P1 C1 108.4(6) . .
O2 P1 C1 106.2(6) . .
P1 O1 Hg1 133.4(5) . 2_756
P1 O1 Hg1 117.4(5) . 4_576
Hg1 O1 Hg1 108.0(4) 2_756 4_576
P1 O2 Hg1 117.6(5) . 2_746
P1 O3 Hg1 119.8(5) . .
C2 C1 P1 114.1(10) . .
C7 C2 C3 117.1(17) . .
C7 C2 C1 122.1(15) . .
C3 C2 C1 120.8(16) . .
C4 C3 C2 120.8(19) . .
C3 C4 C5 121(2) . .
C6 C5 C4 120(2) . .
C5 C6 C7 119(2) . .
C2 C7 C6 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O2 2.111(9) 2_756
Hg1 O3 2.154(9) .
Hg1 O1 2.335(10) 2_746
Hg1 O1 2.440(9) 4_575
Hg1 O1W 2.612(12) .
P1 O1 1.520(10) .
P1 O3 1.534(9) .
P1 O2 1.565(9) .
P1 C1 1.800(16) .
O1 Hg1 2.335(10) 2_756
O1 Hg1 2.440(9) 4_576
O2 Hg1 2.111(9) 2_746
C1 C2 1.49(2) .
C2 C7 1.37(3) .
C2 C3 1.40(2) .
C3 C4 1.36(3) .
C4 C5 1.36(3) .
C5 C6 1.35(4) .
C6 C7 1.39(3) .
