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_4303554
_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         'C20 H24 N2 O7'
_chemical_formula_sum            'C20 H24 N2 O7'
_chemical_formula_weight         404.41
_chemical_name_common            'nicotinic acid tetraethylene glycol'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 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                   24.445(5)
_cell_length_b                   36.787(7)
_cell_length_c                   4.5773(9)
_cell_measurement_temperature    200(2)
_cell_volume                     4116.2(14)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    Diamond
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4254
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+4.5986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                1040
_reflns_number_total             1269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009064_si_001_5.cif
_cod_data_source_block           ntg
_cod_depositor_comments
;

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C10 H22 N O4'
_cod_original_formula_sum        'C40 H48 N4 O14'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     808.82
_cod_database_code               4303554