Mechanochemical assembly of hybrid organic‒organometallic materials. Solid‒solid reactions of 1,1′-di-pyridyl-ferrocene with organic acids
Braga, Dario; Giaffreda, Stefano Luca; Grepioni, Fabrizia; Palladino, Giuseppe; Polito, Marco; New Journal of Chemistry 32 (2008) 820–; doi:10.1039/b714923a

data_7051825
_publ_section_title
;
 Mechanochemical assembly of hybrid organic--organometallic materials.
 Solid--solid reactions of 1,1&#x2032;-di-pyridyl-ferrocene with
 organic acids
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              820
_journal_paper_doi               10.1039/b714923a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C112 H82 Fe4 N8 O20 S5'
_chemical_formula_weight         2243.56
_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-97
_cell_angle_alpha                92.5990(10)
_cell_angle_beta                 98.5300(10)
_cell_angle_gamma                104.3260(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2235(6)
_cell_length_b                   9.5841(6)
_cell_length_c                   28.3262(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2390.5(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 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20854
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                6499
_reflns_number_total             10819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714923a.txt
_cod_data_source_block           '[FePy2]+[tiophendycarboxylic_acid]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051825