Design, Synthesis, and Structural Characterization of a New Class of Ferrocene-Containing Heterometallic Triple-Stranded Helicates
Raja, Muthukrishna; Iyer, Ratnasabapathy G.; Gwengo, Chengeto; Reger, Daniel L.; Pellechia, Perry J.; Smith, Mark D.; Pascui, Andrea E.; Organometallics 32 (2013) 95–; doi:10.1021/om300843r

data_4079804
_publ_section_title
;
 Design, Synthesis, and Structural Characterization of a New Class of
 Ferrocene-Containing Heterometallic Triple-Stranded Helicates
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              95
_journal_paper_doi               10.1021/om300843r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety
'C93 H69 Fe6 Ga2 N3 O12, C H Cl3, 1.13(C Cl3), 1.56(C4 O)'
_chemical_formula_sum            'C101.36 H87.69 Cl6.39 Fe6 Ga2 N3 O13.56'
_chemical_formula_weight         2265.76
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-23
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   68.226(5)
_cell_length_b                   68.226(5)
_cell_length_c                   12.7521(18)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.825
_cell_measurement_theta_min      2.192
_cell_volume                     51406(9)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1908
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_k_min       -78
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            167065
_diffrn_reflns_theta_full        24.26
_diffrn_reflns_theta_max         24.26
_diffrn_reflns_theta_min         1.19
_diffrn_source                   'sealed tube'
_diffrn_source_current           38.0
_diffrn_source_power             1.786
_diffrn_source_voltage           47.0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             20735
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         18493
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0707P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                8080
_reflns_number_total             18493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300843r_si_001.cif
_cod_data_source_block           gasqz-sr
_cod_database_code               4079804