Organometallic Fragments Coordinated to a Multiisocyanide Ligand and Their Physical Properties
Jong Hyub Paek; Kyu Ho Song; Il Jung; Sang Ook Kang; Jaejung Ko; Inorganic Chemistry 46 (2007) 2787–2796; doi:10.1021/ic0620900

data_4307611
_publ_section_title
;
Organometallic Fragments Coordinated to a Multiisocyanide Ligand and Their
Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2787
_journal_page_last               2796
_journal_paper_doi               10.1021/ic0620900
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C66 H51 Cr3 N3 O15'
_chemical_formula_sum            'C66 H51 Cr3 N3 O15'
_chemical_formula_weight         1282.10
_chemical_name_common            TrisCrCO5
_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                73.2550(10)
_cell_angle_beta                 69.383(2)
_cell_angle_gamma                69.659(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9119(11)
_cell_length_b                   14.9973(11)
_cell_length_c                   18.7576(14)
_cell_measurement_reflns_used    8144
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.9885
_cell_measurement_theta_min      2.169
_cell_volume                     3615.2(5)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49400
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         17854
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                8575
_reflns_number_total             17854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620900si20061102_035258_2.cif
_cod_data_source_block           comp8
_cod_database_code               4307611