Bending, Twisting, and Breaking CuCN Chains to Produce Framework Materials: The Reactions of CuCN with Alkali-Metal Halides
Ann M. Chippindale; Simon J. Hibble; Andrew R. Cowley; Inorganic Chemistry 43 (2004) 8040–8048; doi:10.1021/ic049011+

data_4327403
_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
;
 Bending, Twisting, and Breaking CuCN Chains to Produce Framework
 Materials: The Reactions of CuCN with Alkali-Metal Halides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8040
_journal_page_last               8048
_journal_paper_doi               10.1021/ic049011+
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 Cu6 I3 N6, 2(O), 3(K)'
_chemical_formula_sum            'C6 Cu6 I3 K3 N6 O2'
_chemical_formula_weight         1067.42
_chemical_name_systematic
;                                                                               
Potassium iodocyanocuprate     
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-14-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90.00
_cell_angle_beta                 107.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0622(4)
_cell_length_b                   13.1167(4)
_cell_length_c                   13.4592(4)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2197.04(12)
_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
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.706
_diffrn_measured_fraction_theta_max 0.649
_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  0.15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6364
_diffrn_reflns_theta_full        20.692
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         5.037
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.500
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1936.000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         979
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001146
_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 
 
 1.10 1.10 0.753 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0722
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                979
_reflns_number_total             1632
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ic0490112Bsi20040722_084805_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C6 Cu6 I3 K3 N6 O2 '
_cod_database_code               4327403