Poly[(μ-2-acetoxybenzoato)(2-acetoxybenzoato)-μ-aqua-mercury(II)]
PrakashaReddy, J.; Acta Crystallographica Section E 67 (2011) m1151–; doi:10.1107/S1600536811029278

data_2231058
_publ_section_title
;
 Poly[(\m-2-acetoxybenzoato)(2-acetoxybenzoato)-\m-aqua-mercury(II)]
;
_journal_coeditor_code           DN2701
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1151
_journal_paper_doi               10.1107/S1600536811029278
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg (C9 H7 O4)2 (H2 O)]'
_chemical_formula_moiety         'C36 H32 Hg2 O18'
_chemical_formula_sum            'C36 H32 Hg2 O18'
_chemical_formula_weight         1153.80
_chemical_name_systematic
;
Poly[(\m-2-acetoxybenzoato)(2-acetoxybenzoato)-\m-aqua-mercury(II)]
;
_space_group_IT_number           2
_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
_cell_angle_alpha                100.308(7)
_cell_angle_beta                 98.700(8)
_cell_angle_gamma                100.667(7)
_cell_formula_units_Z            1
_cell_length_a                   6.1851(9)
_cell_length_b                   10.1359(17)
_cell_length_c                   15.453(2)
_cell_measurement_reflns_used    3872
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     919.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       area
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9510
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_min         2.242
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.420
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.879
_refine_diff_density_min         -2.190
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000854
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick w=1/[\s^2^(F^2^) + (0.04P)^2^ + 6.15P],
where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4404
_reflns_number_total             5293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2701.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2231058
_cod_database_fobs_code          2231058