A Novel 3D Three-Connected cubic Network Containing [Ag6(hmt)6]6+ hexagonal Units (hmt = Hexamethylenetetramine)
Lucia Carlucci; Gianfranco Ciani; Davide M. Proserpio; Angelo Sironi; Inorganic Chemistry 36 (1997) 1736–1737; doi:10.1021/ic970043p

data_4323398
_publ_contact_author             'Gianfranco Ciani'
_publ_contact_author_email       davide@csmtbo.mi.cnr.it
_publ_section_title
;
 A Novel 3D Three-Connected cubic Network Containing [Ag6(hmt)6]6+
 hexagonal Units (hmt = Hexamethylenetetramine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1736
_journal_page_last               1737
_journal_paper_doi               10.1021/ic970043p
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural     '[Ag4(C6H12N4)3(H2O)](PF6)4.3C2H5OH'
_chemical_formula_sum            'C24 H56 Ag4 F24 N12 O4 P4'
_chemical_formula_weight         1588.17
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.850(5)
_cell_length_b                   21.850(5)
_cell_length_c                   21.850(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     10432(4)
_computing_molecular_graphics    'SCHAKAL-92  (Keller 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1938
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5137
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  2h
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       cube
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     166
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_obs          0.0718
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+(0.1007P)^2^+106.2455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1714
_reflns_number_observed          1356
_reflns_number_total             3040
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970043p_2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+(0.1007P)^2^+106.2455P] 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^)+(0.1007P)^2^+106.2455P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10431.7(41)
_cod_database_code               4323398