From Multifunctional Precursor to Novel Reaction Products: Oligimerization and Central Metal Ion Exchange Reaction of Ferrocenyl Carboxylate Complexes
Liu, Yaru; Hou, Hongwei; Chen, Qianru; Fan, Yaoting; Crystal Growth & Design 8 (2008) 1435–; doi:10.1021/cg701221f

data_4503494
_publ_section_title
;
 From Multifunctional Precursor to Novel Reaction Products:
 Oligimerization and Central Metal Ion Exchange Reaction of Ferrocenyl
 Carboxylate Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1435
_journal_paper_doi               10.1021/cg701221f
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C226 H270 Cd10 Fe10 N10 O64'
_chemical_formula_weight         5833.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 117.5060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.2571(12)
_cell_length_b                   21.8732(10)
_cell_length_c                   26.4035(12)
_cell_measurement_temperature    291(2)
_cell_volume                     12937.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1237
_diffrn_reflns_av_sigmaI/netI    0.1807
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67891
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.8688
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         23612
_refine_ls_number_restraints     1128
_refine_ls_restrained_S_all      4.200
_refine_ls_R_factor_all          0.2807
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3960
_reflns_number_gt                7467
_reflns_number_total             23612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701221f-file001.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4503494