Structural Origin of Chirality and Properties of a Remarkable Helically Pillared Solid
Bangbo Yan; Michael D. Capracotta; Paul A. Maggard; Inorganic Chemistry 44 (2005) 6509–6511; doi:10.1021/ic050794o

data_4309604
_publ_contact_author_address
;Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
USA
;
_publ_contact_author_email       paul_maggard@ncsu.edu
_publ_contact_author_fax         919-515-5079
_publ_contact_author_name        'Paul A. Maggard'
_publ_contact_author_phone       919-515-3616
_publ_section_title
;
Structural Origin of Chirality and Properties of a Remarkable Helically
Pillared Solid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6509
_journal_page_last               6511
_journal_paper_doi               10.1021/ic050794o
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H6 Ag Cu N4 O8 Re'
_chemical_formula_sum            'C10 H6 Ag Cu N4 O8 Re'
_chemical_formula_weight         667.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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            8
_cell_length_a                   7.61200(10)
_cell_length_b                   7.612
_cell_length_c                   49.4945(9)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.3
_cell_measurement_theta_min      1.6
_cell_volume                     2867.84(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       CCD
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            73411
_diffrn_reflns_theta_full        35.32
_diffrn_reflns_theta_max         35.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    11.297
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Area Detector Absorption Correction. (1996)  
Siemens Industrial Automation, Inc.: Madison, WI.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.559
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.607
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_coef       0.00383(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                5137
_reflns_number_total             6389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050794osi20050517_122758.cif
_cod_data_source_block           AgCuRe
_cod_original_cell_volume        2867.84(7)
_cod_database_code               4309604