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_4303555
_publ_section_title
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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         'C57 H72 Ba2 Cu3 I5 N4 O24, 3(C H2 Cl2), 2(I)'
_chemical_formula_sum            'C60 H78 Ba2 Cl6 Cu3 I7 N4 O24'
_chemical_formula_weight         3060.44
_chemical_name_common
'asymteric nicotinic acid tetra ethylene glycol barium copper iodide'
_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                 104.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.733(5)
_cell_length_b                   10.792(2)
_cell_length_c                   43.094(9)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      47.6
_cell_measurement_theta_min      6.7
_cell_volume                     10256(4)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    'Diamond, Mercury'
_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 0.741
_diffrn_measured_fraction_theta_max 0.741
_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  0.1504
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            17243
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.067
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.857
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+312.4094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                4500
_reflns_number_total             6456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009064_si_001_6.cif
_cod_data_source_block           bacu-final
_cod_depositor_comments
;

2021-08-29
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            6
_cod_original_formula_moiety         'C31 H48 Ba Cl6 Cu1.50 I3.50 N2 O12'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4303555