Synthetic and structural investigations of mercurous and mercuric organophosphonates and phenylarsonates
Padalwar, Nitin Balkrushna; Vidyasagar, Kanamaluru; Journal of Solid State Chemistry 243 (2016) 83–94; doi:10.1016/j.jssc.2016.08.012

data_1561338
_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 H7 Hg2 O4 P'
_chemical_formula_sum            'C6 H7 Hg2 O4 P'
_chemical_formula_weight         575.27
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.398(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9842(7)
_cell_length_b                   5.7158(9)
_cell_length_c                   17.259(3)
_cell_measurement_reflns_used    3111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.57
_cell_volume                     487.59(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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3111
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    31.589
_exptl_absorpt_correction_T_max  0.3011
_exptl_absorpt_correction_T_min  0.0379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.571
_refine_diff_density_min         -5.945
_refine_diff_density_rms         0.736
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0080(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+15.9350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                1647
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-243-83.cif
_cod_data_source_block           Hg2O4PC6H7
_cod_original_cell_volume        487.60(13)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1561338