Banded ribbons of Cu6I6 hexamers and multimodal thioether pyrazine ligands linked by self-complementary N⋯H‒C synthons
Amoore, Jarrod J. M.; Hanton, Lyall R.; Spicer, Mark D.; Dalton Transactions  (2003) 1056–; doi:10.1039/b212365g

data_7012619
_publ_section_title
;
 Banded ribbons of Cu6I6 hexamers and multimodal thioether pyrazine
 ligands linked by self-complementary N&#x22EF;H--C synthons
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1056
_journal_paper_doi               10.1039/b212365g
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H14 Cu3 I3 N4 S1'
_chemical_formula_sum            'C12 H14 Cu3 I3 N4 S'
_chemical_formula_weight         817.66
_chemical_name_common            Cu3LI3
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-11-07T09:37:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.9370(10)
_cell_angle_beta                 86.2090(10)
_cell_angle_gamma                67.2040(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3841(2)
_cell_length_b                   9.2406(2)
_cell_length_c                   13.7990(4)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     983.34(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0302574
_diffrn_orient_matrix_UB_12      -0.1042021
_diffrn_orient_matrix_UB_13      0.0335516
_diffrn_orient_matrix_UB_21      -0.0600601
_diffrn_orient_matrix_UB_22      0.0538704
_diffrn_orient_matrix_UB_23      0.0614467
_diffrn_orient_matrix_UB_31      -0.1107708
_diffrn_orient_matrix_UB_32      -0.0046361
_diffrn_orient_matrix_UB_33      -0.019341
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7319
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    8.031
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+1.7510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                3606
_reflns_number_total             4480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212365g.txt
_cod_data_source_block           Cu3LI3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H14 Cu3 I3 N4 S1'
_cod_database_code               7012619