Mononuclear and Dinuclear Complexes of Isoeilatin
Sheba D. Bergman; Israel Goldberg; Andrea Barbieri; Moshe Kol; Inorganic Chemistry 44 (2005) 2513–2523; doi:10.1021/ic050002q

data_4309030
_publ_section_title
;
Mononuclear and Dinuclear Complexes of Isoeilatin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2513
_journal_page_last               2523
_journal_paper_doi               10.1021/ic050002q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(C30 H20 N6 Os), 2(P F6), (C2 H3 N), (H2 O)'
_chemical_formula_sum            'C32 H25 F12 N7 O Os P2'
_chemical_formula_weight         1029.77
_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                94.184(3)
_cell_angle_beta                 97.4710(19)
_cell_angle_gamma                111.128(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1590(5)
_cell_length_b                   12.6670(5)
_cell_length_c                   13.9510(6)
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.74
_cell_volume                     1808.44(14)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13361
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  0.6055
_exptl_absorpt_correction_T_min  0.5235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+2.5598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                6311
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050002qsi20050224_104410_4.cif
_cod_data_source_block           mk127
_cod_original_cell_volume        1808.44(13)
_cod_database_code               4309030