Synthesis and physical properties of ferrocene derivatives. XXI. Crystal structure of a liquid crystalline ferrocene derivative, 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene
Okabe, Takashi; Nakazaki, Keisuke; Igaue, Tsuyoshi; Nakamura, Naotake; Donnio, Bertrand; Guillon, Daniel; Gallani, Jean-Louis; Journal of Applied Crystallography 42 (2009) 63–68; doi:10.1107/S0021889808042039

data_2300209
_publ_section_title
;
 Synthesis and physical properties of ferrocene derivatives. XXI.
 Crystal structure of a liquid crystalline ferrocene derivative,
 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene
;
_journal_coeditor_code           DD5042
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              63
_journal_page_last               68
_journal_paper_doi               10.1107/S0021889808042039
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C46 H42 Fe O12'
_chemical_formula_sum            'C46 H42 Fe O12'
_chemical_formula_weight         842.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.15(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.857(4)
_cell_length_b                   24.105(3)
_cell_length_c                   14.069(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13.31
_cell_measurement_theta_min      9.135
_cell_volume                     1983.3(15)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6153
_diffrn_reflns_theta_full        70.15
_diffrn_reflns_theta_max         70.15
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0.88
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.83876
_exptl_absorpt_correction_T_min  0.60091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.369
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       0.00185(16)
_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   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3409
_reflns_number_total             4059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dd5042.cif
_cod_data_source_block           bMAF-3
_cod_original_cell_volume        1983.5(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2300209