A six-component metallosupramolecular pentagon via self-sorting
Manik Lal Saha; Nikita Mittal; Jan W. Bats; Michael Schmittel; Chem.Commun. 50 (2014) 12189–; doi:10.1039/C4cc05465B

data_7115727
_publ_section_title
;
 A six-component metallosupramolecular pentagon via self-sorting
;
_journal_name_full               Chem.Commun.
_journal_page_first              12189
_journal_paper_doi               10.1039/C4cc05465B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'2(C62 H52 Cu Fe2 N4), 2(P F6), 2(C H2 Cl2), (C4 H10 O)'
_chemical_formula_sum            'C130 H118 Cl4 Cu2 F12 Fe4 N8 O P2'
_chemical_formula_weight         2590.54
_chemical_name_systematic
'Bis-(2-ferrocenyl-9-mesityl-1,10-phenanthroline-N,N') copper(i)hexafluorophosphate dichloromethane solvate diethyl ether hemisolvate.'
_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                105.9300(10)
_cell_angle_beta                 93.4090(10)
_cell_angle_gamma                112.2700(10)
_cell_formula_units_Z            1
_cell_length_a                   13.3060(11)
_cell_length_b                   15.0432(12)
_cell_length_c                   16.3418(14)
_cell_measurement_reflns_used    6562
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2861.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      192(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  Siemens_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20754
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABD (Sheldrick, 2000)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         10490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.072P)^2^+2.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                5077
_reflns_number_total             10490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4cc05465b2.cif
_cod_data_source_block           C2
_cod_database_code               7115727