Supramolecular structures of {p-C6H4[CH2OCH2C(pz)3]2(AgSbF6)2}\ιnfty : formation of argentamacrocycles and argentachains
Reger, Daniel L.; Semeniuc, Radu F.; Smith, Mark D.; Dalton Transactions  (2003) 285–; doi:10.1039/b210819d

data_7012421
_publ_section_title
;
 Supramolecular structures of {p-C6H4[CH2OCH2C(pz)3]2(AgSbF6)2}\\infty
 : formation of argentamacrocycles and argentachains
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              285
_journal_paper_doi               10.1039/b210819d
_journal_year                    2003
_chemical_formula_moiety
; 
Ag2 (C30 H30 N12 O2) 2(C3 H6 O) (Sb F6)2 
;
_chemical_formula_sum            'C36 H42 Ag2 F12 N12 O4 Sb2'
_chemical_formula_weight         1394.06
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            9
_cell_length_a                   31.3014(18)
_cell_length_b                   31.3014(18)
_cell_length_c                   12.7921(11)
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.254
_cell_volume                     10854.3(13)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24083
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.5839
_exptl_absorpt_correction_T_min  0.3958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             6102
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1290P)^2^+18.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                3890
_reflns_number_total             4922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210819d.txt
_cod_data_source_block           rssbf6s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        10854.2(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7012421