Synthesis and Study of Three Novel Macrocyclic Selena[n]ferrocenophanes Containing a Naphthalene Unit
Wei Ji; Su Jing; Zeyu Liu; Jing Shen; Jing Ma; Dunru Zhu; Dengke Cao; Limin Zheng; Minxia Yao; Inorganic Chemistry 52 (2013) 5786–5793; doi:10.1021/ic302628y

data_4334819
_publ_section_title
;
 Synthesis and Study of Three Novel Macrocyclic Selena[n]ferrocenophanes
 Containing a Naphthalene Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5786
_journal_page_last               5793
_journal_paper_doi               10.1021/ic302628y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C30 H35 F12 Fe N O P2 Pd Se4'
_chemical_formula_weight         1193.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.566(2)
_cell_angle_beta                 67.686(2)
_cell_angle_gamma                80.060(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8549(13)
_cell_length_b                   13.1283(14)
_cell_length_c                   13.1835(14)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.796
_cell_measurement_theta_min      2.251
_cell_volume                     1868.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.122
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5099
_reflns_number_total             6477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302628y_si_005.cif
_cod_data_source_block           1
_cod_database_code               4334819