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_4079806
_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, 2(C F3 O3 S), 2(C9 H17 N2), 0.5(C2 H2 Cl6)'
_chemical_formula_sum            'C114 H104 Cl3 F6 Fe6 Ga2 N7 O18 S2'
_chemical_formula_weight         2619.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2012-06-06
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.366(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.332(7)
_cell_length_b                   17.846(7)
_cell_length_c                   30.979(11)
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.980
_cell_measurement_theta_min      2.283
_cell_volume                     10657(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1479
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63341
_diffrn_reflns_theta_full        24.37
_diffrn_reflns_theta_max         24.37
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'sealed tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                5108
_reflns_number_total             8669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300843r_si_001.cif
_cod_data_source_block           cgmr001m
_cod_original_cell_volume        10656(7)
_cod_database_code               4079806