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_4505841
_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            'C32 H26 Fe N2 O4'
_chemical_formula_weight         558.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.491(11)
_cell_angle_beta                 104.692(10)
_cell_angle_gamma                92.190(9)
_cell_formula_units_Z            2
_cell_length_a                   10.5120(11)
_cell_length_b                   10.6129(13)
_cell_length_c                   11.9898(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1271.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4742
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.636
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                3262
_reflns_number_total             4475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025573x_s2.cif
_cod_data_source_block           tere2
_cod_database_code               4505841