Disentangling Disorder in the Three-Dimensional Coordination Network of {Ag3[Tris(2-pyridylmethyl)cyclotriguaiacylene]2}(PF6)3
Sumby, Christopher J.; Hardie, Michaele J.; Crystal Growth & Design 5 (2005) 1321–; doi:10.1021/cg050061e

data_4505115
_publ_section_title
;
 Disentangling Disorder in the Three-Dimensional Coordination Network of
 {Ag3[Tris(2-pyridylmethyl)cyclotriguaiacylene]2}(PF6)3
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1321
_journal_paper_doi               10.1021/cg050061e
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C42 H39 Ag1.5 F9 N3 O6 P1.5'
_chemical_formula_weight         1061.02
_chemical_name_common
'silver tris(2-pyridylmethyl)cyclotriguaiacylene hexafluorophosphine'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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                90.00
_cell_formula_units_Z            32
_cell_length_a                   35.800(4)
_cell_length_b                   35.800(4)
_cell_length_c                   35.800(4)
_cell_measurement_temperature    173(2)
_cell_volume                     45883(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  CCD
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10409
_diffrn_reflns_theta_full        21.70
_diffrn_reflns_theta_max         21.70
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17088
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.748
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      2.705
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.1574
_refine_ls_shift/su_max          0.733
_refine_ls_shift/su_mean         0.122
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3641
_refine_ls_wR_factor_ref         0.4178
_reflns_number_gt                1465
_reflns_number_total             2232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050061esi20050218_053153.cif
_cod_data_source_block           c:\
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      F-43c
_cod_original_formula_sum        'C42 H39 Ag1.50 F9 N3 O6 P1.50'
_cod_database_code               4505115