1,3,5-Triferrocenyl-2,4,6-tris(ethynylferrocenyl)-benzene - a new member of the family of multiferrocenyl-functionalized cyclic systems.
Pfaff, Ulrike; Filipczyk, Grzegorz; Hildebrandt, Alexander; Korb, Marcus; Lang, Heinrich; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16310–16321; doi:10.1039/c4dt02307b

data_7032266
_publ_section_title
;
 1,3,5-Triferrocenyl-2,4,6-tris(ethynylferrocenyl)-benzene - a new member
 of the family of multiferrocenyl-functionalized cyclic systems.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16310
_journal_page_last               16321
_journal_paper_doi               10.1039/c4dt02307b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H9 Cl3 Fe I2'
_chemical_formula_sum            'C18 H9 Cl3 Fe I2'
_chemical_formula_weight         641.25
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
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_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_gamma                72.227(7)
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_cell_length_b                   10.1811(8)
_cell_length_c                   13.7230(8)
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_cell_measurement_temperature    110.00(10)
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_cell_volume                     912.99(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
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_computing_publication_material
;
WinGX (Farrugia, 2012), CIFTAB (Sheldrick, 1997)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6949
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
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_exptl_absorpt_coefficient_mu    4.643
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_exptl_absorpt_correction_T_min  0.65170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.841
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_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                3215
_reflns_number_total             3562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02307b2.cif
_cod_data_source_block           UPI2Cl3Fc
_cod_depositor_comments
'Adding full bibliography for 7032266--7032268.cif.'
_cod_original_cell_volume        912.99(11)
_cod_database_code               7032266