Complexation of Mercury(I) and Mercury(II) by 18-Crown-6: Hydrothermal Synthesis of the Mercuric Nitrite Complex
Neil J. Williams; Robert D. Hancock; Joseph H. Riebenspies; Manuel Fernandes; Alvaro S. de Sousa; Inorganic Chemistry 48 (2009) 11724–11733; doi:10.1021/ic9017618

data_4303861
_publ_contact_author_address
; 
School of Chemistry
University of the Witwatersrand
Johannesburg 2050
South Africa
;
_publ_contact_author_email       Alvaro.DeSousa@wits.ac.za
_publ_contact_author_fax         '+27 11 717-6749'
_publ_contact_author_name        'Alvaro de Sousa'
_publ_contact_author_phone       '+27 11 717-6710'
_publ_section_title
;
Complexation of Mercury(I) and Mercury(II) by 18-Crown-6: Hydrothermal
Synthesis of the Mercuric Nitrite Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11724
_journal_page_last               11733
_journal_paper_doi               10.1021/ic9017618
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
C24 H52 Hg2 O14, 2(Cl O4), 2(H2 O)
;
_chemical_formula_sum            'C24 H56 Cl2 Hg2 O24'
_chemical_formula_weight         1200.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.2000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0345(9)
_cell_length_b                   12.1565(5)
_cell_length_c                   16.8010(7)
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.60
_cell_volume                     3948.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30784
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    7.987
_exptl_absorpt_correction_T_max  0.2725
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.161
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.8267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4103
_reflns_number_total             4760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9017618_si_001_2.cif
_cod_data_source_block           8m_alv32_0a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303861