Design and Synthesis of Polymetallic Complexes Based on meso-Calix[4]pyrrole: Platforms for Multielectron Chemistry
Luciano Cuesta; Dustin Gross; Vincent M. Lynch; Zhongping Ou; Wiroaj Kajonkijya; Kei Ohkubo; Shunichi Fukuzumi; Karl M. Kadish; Jonathan L. Sessler; Journal of the American Chemical Society 129 (2007) 11696–11697; doi:10.1021/ja075613r

data_4109957
_publ_section_title
;
 Design and Synthesis of Polymetallic Complexes Based on
 meso-Calix[4]pyrrole: Platforms for Multielectron Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11696
_journal_page_last               11697
_journal_paper_doi               10.1021/ja075613r
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C28 H32 N4 -4, 4 C10 H15 1-, 4 Ru 2+, Cu 2+, 2 P F6 1-'
_chemical_formula_sum            'C68 H92 Cu F12 N4 P2 Ru4'
_chemical_formula_weight         1723.22
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.456(5)
_cell_length_b                   11.441(2)
_cell_length_c                   25.360(5)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1
_cell_volume                     6655(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.2081
_diffrn_reflns_av_sigmaI/netI    0.2769
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15827
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       plates
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.499
_refine_ls_R_factor_all          0.2704
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                2310
_reflns_number_total             5828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075613rsi20070803_031620.cif
_cod_data_source_block           lc32i
_cod_original_cell_volume        6654(2)
_cod_database_code               4109957