Multitopic Ligand Design: A Concept for Single-Source Precursors
Fabienne Gschwind; Olha Sereda; Katharina M. Fromm; Inorganic Chemistry 48 (2009) 10535–10547; doi:10.1021/ic9009064

data_4303552
_publ_section_title
;
Multitopic Ligand Design: A Concept for Single-Source Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10535
_journal_page_last               10547
_journal_paper_doi               10.1021/ic9009064
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C16 H8 Cu2 I2 N2 O6'
_chemical_formula_sum            'C64 H32 Cu8 I8 N8 O24'
_chemical_formula_weight         2820.50
_chemical_name_common
;
Nicotinic acid tetraethylene glycol Copper Iodide Cluster
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 97.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.308(3)
_cell_length_b                   37.403(8)
_cell_length_c                   12.509(3)
_cell_measurement_reflns_used    6886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.14
_cell_volume                     5708(2)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    iamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scan'
_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  0.2613
_diffrn_reflns_av_sigmaI/netI    0.1729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26929
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  45.0
_exptl_absorpt_correction_T_min  2.5
_exptl_absorpt_correction_type   nummerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombohedral block'
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          1.703
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2722
_refine_ls_wR_factor_ref         0.3230
_reflns_number_gt                1855
_reflns_number_total             3823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009064_si_001_3.cif
_cod_data_source_block           s-cu
_cod_original_cell_volume        5709(2)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4303552