Bis{2-[2-(4-nitrophenoxy)ethoxy]ethyl} ferrocene-1,1'-dicarboxylate
Guo, Dian-Shun; Zhang, Li-Li; Ma, Jian-Ping; Liu, Zhi-Peng; Acta Crystallographica Section E 62 (2006) m1283–m1284; doi:10.1107/S1600536806016758

data_2209077
_publ_section_title
;
 Bis{2-[2-(4-nitrophenoxy)ethoxy]ethyl} ferrocene-1,1'-dicarboxylate
;
_journal_coeditor_code           BH2014
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1283
_journal_page_last               m1284
_journal_paper_doi               10.1107/S1600536806016758
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C16 H16 N1 O6)2]'
_chemical_formula_moiety         'C32 H32 Fe N2 O12'
_chemical_formula_sum            'C32 H32 Fe N2 O12'
_chemical_formula_weight         692.45
_chemical_name_systematic
;
1,1'-Bis{2-[2-(4-nitrophenoxy)ethoxy]ethyl}ferrocene dicarboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.441(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.326(3)
_cell_length_b                   8.0669(15)
_cell_length_c                   21.673(4)
_cell_measurement_reflns_used    4888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.79
_cell_volume                     3026.4(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7611
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0501P)^2^+0.8069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2537
_reflns_number_total             2775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209077
_cod_database_fobs_code          2209077