Redox-active polyiron complexes with tetra(ethynylphenyl)ethene and [2,2]paracyclophane spacers containing ethynylphenyl units: extension to higher dimensional molecular wire.
Tanaka, Yuya; Ozawa, Takehiro; Inagaki, Akiko; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003)  (2007) 928–933; doi:10.1039/b614803d

data_7005020
_publ_section_title
;
 Redox-active polyiron complexes with tetra(ethynylphenyl)ethene and
 [2,2]paracyclophane spacers containing ethynylphenyl units: extension
 to higher dimensional molecular wire.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              928
_journal_page_last               933
_journal_paper_doi               10.1039/b614803d
_journal_year                    2007
_chemical_formula_moiety         'C182 H182 Fe4 O P8 '
_chemical_formula_sum            'C182 H182 Fe4 O P8'
_chemical_formula_weight         2856.62
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.69(2)
_cell_length_b                   24.50(1)
_cell_length_c                   22.63(1)
_cell_measurement_reflns_used    31898
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     18139(15)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.216
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74124
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     866
_refine_ls_number_reflns         6198
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          -0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3326
_reflns_number_gt                6198
_reflns_number_total             20524
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b614803d.txt
_cod_data_source_block           compound_1
_cod_original_formula_sum        'C182 H182 Fe4 O P8 '
_cod_database_code               7005020