Ferrocenyl Functional Coordination Polymers Based on Mono-, Bi-, and Heterotrinuclear Organometallic Building Blocks: Syntheses, Structures, and Properties
Zhang, Erpeng; Hou, Hongwei; Meng, Xiangru; Liu, Yaru; Liu, Yun; Fan, Yaoting; Crystal Growth & Design 9 (2009) 903–; doi:10.1021/cg800661g

data_4509027
_publ_section_title
;
 Ferrocenyl Functional Coordination Polymers Based on Mono-, Bi-, and
 Heterotrinuclear Organometallic Building Blocks: Syntheses, Structures,
 and Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              903
_journal_paper_doi               10.1021/cg800661g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C140 H126 Ca Fe10 N4 O20 Zn4'
_chemical_formula_weight         3044.51
_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                73.368(3)
_cell_angle_beta                 74.888(3)
_cell_angle_gamma                75.342(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6838(3)
_cell_length_b                   16.8693(5)
_cell_length_c                   18.8666(6)
_cell_measurement_reflns_used    8229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8365
_cell_measurement_theta_min      1.9154
_cell_volume                     3086.30(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31034
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         10837
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                5813
_reflns_number_total             10837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800661gsup1.cif
_cod_data_source_block           complex_6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3086.30(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509027