Self-Assembly of Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids
Lee, In Su; Shin, Dong Mok; Chung, Young Keun; Crystal Growth & Design 3 (2003) 521–; doi:10.1021/cg0340695

data_4505727
_publ_section_title
;
 Self-Assembly of Organometallic&#x2212;Organic Hybrid Supramolecular
 Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              521
_journal_paper_doi               10.1021/cg0340695
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C34 H30 Fe N2 O4'
_chemical_formula_weight         586.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                76.225(2)
_cell_angle_beta                 85.982(2)
_cell_angle_gamma                63.954(2)
_cell_formula_units_Z            2
_cell_length_a                   10.238
_cell_length_b                   10.514
_cell_length_c                   14.6210(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1372.26(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9678
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.593
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.168
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_obs         0.1298
_reflns_number_observed          5169
_reflns_number_total             6229
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg0340695si20030429_013949.cif
_cod_data_source_block           phth
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'TRICINLIC' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1372.26(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505727