Structure d'un produit de mercuration de la 2,4-pentanedione, Hg(C~5~H~7~O~2~)Cl
Toledano, P.; Bonhomme, C.; Henry, M.; Livage, J.; Acta Crystallographica Section C 49 (1993) 1916–1918; doi:10.1107/S0108270193004482

data_2001209
_publ_section_title
;
 Structure d'un produit de mercuration de la 2,4-pentanedione,
 Hg(C~5~H~7~O~2~)Cl
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1916
_journal_page_last               1918
_journal_paper_doi               10.1107/S0108270193004482
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[Hg1 Cl1 (C5 H7 O2)]'
_chemical_formula_sum            'C5 H7 Cl Hg O2'
_chemical_formula_weight         335.15
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.584(2)
_cell_length_b                   12.171(4)
_cell_length_c                   8.293(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      14
_cell_volume                     735.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\=\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3539
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    21.21
_exptl_absorpt_correction_T_max  2.44
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.03
_exptl_crystal_description       parall\'el\'epip\`ediques
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.3
_refine_diff_density_min         -3.4
_refine_ls_extinction_coef       'primaire: 108'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.75
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2125
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.00086
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0601
_reflns_number_observed          2125
_reflns_number_total             3241
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1042.cif
_cod_data_source_block           du1042_structure_1_of_1
_cod_original_cell_volume        735(5)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_original_formula_sum        'C5 H7 Cl1 Hg1 O2'
_cod_database_code               2001209