A cross-shaped Ag5Ti4 molecule based on a [Ag(CN)4]3‒ core
Stein, Thomas; Lang, Heinrich; Chemical Communications  (2001) 1502–; doi:10.1039/b104841b

data_7114789
_publ_section_title
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 A cross-shaped Ag5Ti4 molecule based on a [Ag(C&#xE007;N)4]3-- core
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_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1502
_journal_paper_doi               10.1039/b104841b
_journal_year                    2001
_chemical_formula_moiety         'C53 H88 Ag2 N Si8 Ti2, Cl O4, C4 H8 O'
_chemical_formula_sum            'C57 H96 Ag2 Cl N O5 Si8 Ti2'
_chemical_formula_weight         1447.06
_chemical_name_systematic
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? 
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.1690(10)
_cell_angle_beta                 100.4600(10)
_cell_angle_gamma                103.5460(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6070(2)
_cell_length_b                   16.9396(2)
_cell_length_c                   18.5179(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3695.49(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        XPREP
_computing_molecular_graphics    ZORTEP
_computing_publication_material  SHELX-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28169
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.821695
_exptl_absorpt_correction_T_min  0.481409
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.639
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         18810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                8531
_reflns_number_total             18810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104841b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3695.49(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114789