Metal Iodides in Polyiodide Networks: Synthesis and Structure of Binary Metal Iodide-Iodine Compounds Stable under Ambient Conditions
Per H. Svensson; Lars Kloo; Inorganic Chemistry 38 (1999) 3390–3393; doi:10.1021/ic981348m

data_4322126
_publ_contact_author
;
 Dr. L. Kloo
 Inorganic Chemistry 1
 Center for Chemistry and Chemical Engineering
 University of Lund
 P.O.124
 S - 22100 Lund
 Sweden
;
_publ_contact_author_email       ' Lars.Kloo@inorg.lu.se '
_publ_contact_author_fax         '+ 46-46-104439  '
_publ_contact_author_phone       '+ 46-46-108157 '
_publ_section_title
;
 Metal Iodides in Polyiodide Networks: Synthesis and Structure of Binary
 Metal Iodide-Iodine Compounds Stable under Ambient Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3390
_journal_page_last               3393
_journal_paper_doi               10.1021/ic981348m
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'H6 Hg I3 N O'
_chemical_formula_weight         617.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7246(4)
_cell_length_b                   9.7860(3)
_cell_length_c                   11.1103(4)
_cell_measurement_reflns_used    6101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      0
_cell_volume                     948.59(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    25.911
_exptl_absorpt_correction_T_max  0.126
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.318
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(12)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.3595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0914
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          922
_reflns_number_total             996
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981348m_2.cif
_cod_data_source_block           '[NH4](HgI3).H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.3595P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.3595P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322126