Reduction of the Host Cationic Framework Charge by Isoelectronic Substitution: Synthesis and Structure of Hg7Ag2P8X6 (X = Br, I) and Hg6Ag4P8Br6
Olga S. Oleneva; Andrei V. Olenev; Tatiana A. Shestimerova; Alexey I. Baranov; Evgeny V. Dikarev; Andrei V. Shevelkov; Inorganic Chemistry 44 (2005) 9622–9624; doi:10.1021/ic0513944

data_4310257
_publ_contact_author
;
        Andrei V. Shevelkov
        Inorganic Synthesis Laboratory
        Moscow State University
        Leninskie Gory 1/3
        119992 Moscow
        Russia
;
_publ_contact_author_email       shev@inorg.chem.msu.ru
_publ_contact_author_fax         '7 095 939-4788'
_publ_contact_author_phone       '7 095 939-1200'
_publ_section_title
;
Reduction of the Host Cationic Framework Charge by Isoelectronic
Substitution: Synthesis and Structure of Hg7Ag2P8X6 (X = Br, I) and
Hg6Ag4P8Br6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9622
_journal_page_last               9624
_journal_paper_doi               10.1021/ic0513944
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(Hg6 Ag 3 P8) Ag Br 6'
_chemical_formula_sum            'Ag4 Br6 Hg6 P8'
_chemical_formula_weight         2362.24
_chemical_melting_point          ?
_chemical_name_common            'mercury(II) silver(I) phosphide bromide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.8320(4)
_cell_length_b                   10.8320(4)
_cell_length_c                   16.5125(12)
_cell_measurement_reflns_used    4298
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.50
_cell_volume                     1677.88(15)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4858
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    55.70
_exptl_absorpt_correction_T_max  0.0733
_exptl_absorpt_correction_T_min  0.0572
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2994.0
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.435
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.623
_refine_ls_extinction_coef       0.00044(8)
_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   1.379
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.379
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+1030.4979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                519
_reflns_number_total             521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0513944si20050816_045850_3.cif
_cod_data_source_block           '[Hg6Ag3P8]AgBr6'
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value 'not measured' changed to '?' - value
is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4310257