Self-Assembly of Discrete Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Terephthalic and Trimesic Acids
Shin, Dong Mok; Chung, Young Keun; Lee, In Su; Crystal Growth & Design 2 (2002) 493–; doi:10.1021/cg025573x

data_4505842
_publ_section_title
;
 Self-Assembly of Discrete Organometallic&#x2212;Organic Hybrid
 Supramolecular Arrays from Ferrocenyl Dipyridines and Terephthalic and
 Trimesic Acids
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              493
_journal_paper_doi               10.1021/cg025573x
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C56 H58 Fe1.5 N3 O10'
_chemical_formula_weight         1016.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   13.0232(5)
_cell_length_b                   23.4426(7)
_cell_length_c                   33.1664(12)
_cell_measurement_temperature    150
_cell_volume                     10125.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28708
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.498
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4272
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.0135(10)
_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   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.285
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2875
_reflns_number_gt                3867
_reflns_number_total             8957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025573x_s2.cif
_cod_data_source_block           trim
_cod_original_formula_sum        'C56 H58 Fe1.50 N3 O10'
_cod_database_code               4505842