Helices, Chirality and Interpenetration: the Versatility and Remarkable Interconversion of Silver-Copper Cyanide Frameworks
Ann M. Chippindale; Simon J. Hibble; Journal of the American Chemical Society 131 (2009) 12736–12744; doi:10.1021/ja903841e

data_4104976
_publ_contact_author_address
;                                                                               
School of Chemistry                                                             
University of Reading                                                           
Whiteknights                                                                    
Reading                                                                         
Berks RG6 6AD                                                                   
;
_publ_contact_author_email       a.m.chippindale@rdg.ac.uk
_publ_contact_author_fax         '0118 378 6331'
_publ_contact_author_name        'Ann Chippindale'
_publ_contact_author_phone       '0118 378 8448'
_publ_section_title
;
 Helices, Chirality and Interpenetration: the Versatility and Remarkable
 Interconversion of Silver-Copper Cyanide Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12736
_journal_page_last               12744
_journal_paper_doi               10.1021/ja903841e
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C9 Ag3 Cu3 N9, 3(Cs) '
_chemical_formula_sum            'C9 Ag3 Cs3 Cu3 N9'
_chemical_formula_weight         1147.17
_chemical_name_systematic
;                                                                               
caesium copper(I) silver(I) cyanide, CsAgCu(CN)3           
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-06-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2009-05-05 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.2298(3)
_cell_length_b                   7.2298(3)
_cell_length_c                   24.6254(8)
_cell_measurement_reflns_used    559
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1114.72(7)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR97 (Altomare et al, 1999) 
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            852
_diffrn_reflns_theta_full        27.234
_diffrn_reflns_theta_max         27.371
_diffrn_reflns_theta_min         5.267
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.234
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1020.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.01
_refine_ls_abs_structure_details 'Flack, 256 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         758
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.000074
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 0.525 0.187 0.309 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0273
_refine_ls_wR_factor_gt          0.0248
_refine_ls_wR_factor_ref         0.0248
_reflns_limit_h_max              0
_reflns_limit_h_min              -7
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                758
_reflns_number_total             840
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja903841e_si_003.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_original_sg_symbol_H-M      'P 61 2 2 '
_cod_original_formula_sum        ' C9 Ag3 Cs3 Cu3 N9 '
_cod_database_code               4104976