A Novel Molecular Structure of a Ferrocene Derivative Containing Mesogenic Group, 1,1′-Bis[2-[4-(4-methoxyphenoxycarbonyl)phenoxy]ethoxycarbonyl]ferrocene
Nakamura, Naotake; Nishikawa, Masako; Chemistry Letters 34 (2005) 1544–; doi:10.1246/cl.2005.1544

data_8000088
_publ_section_title
;
 A Novel Molecular Structure of a Ferrocene Derivative Containing
 Mesogenic Group,
 1,1&#x2032;-Bis[2-[4-(4-methoxyphenoxycarbonyl)phenoxy]ethoxycarbonyl]ferrocene
;
_journal_issue                   11
_journal_name_full               'Chemistry Letters'
_journal_page_first              1544
_journal_paper_doi               10.1246/cl.2005.1544
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C44 H38 Fe O12 '
_chemical_formula_sum            'C44 H38 Fe O12'
_chemical_formula_weight         814.62
_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                90.0000
_cell_angle_beta                 98.781(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   27.701(4)
_cell_length_b                   9.011(2)
_cell_length_c                   15.172(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      9.5
_cell_volume                     3742.8(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4041
_diffrn_reflns_theta_full        70.24
_diffrn_reflns_theta_max         70.24
_diffrn_standards_decay_%        -1.02
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       18.9(17)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3411
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 3.0000\s(Fo^2^) + 0.5600]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                2731
_reflns_number_total             3573
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            34-1544sup1.cif
_cod_data_source_block           '_bMAF-2___________________'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C44 H38 Fe O12 '
_cod_database_code               8000088