Tris(1-4-η4-anthracene)niobate(1‒), the first polyaromatic hydrocarbon complex of niobium
Brennessel, William W.; Ellis, John E.; Roush, Sergey N.; Strandberg, Brian R.; Woisetschläger, Oliver E.; Young, Victor G.; Chemical Communications  (2002) 2356–; doi:10.1039/b207062f

data_7111248
_publ_section_title
;
 Tris(1-4-\h4-anthracene)niobate(1--), the first polyaromatic hydrocarbon
 complex of niobium
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2356
_journal_paper_doi               10.1039/b207062f
_journal_year                    2002
_chemical_formula_moiety         'C50 H70 K Nb O13 P2'
_chemical_formula_sum            'C50 H70 K Nb O13 P2'
_chemical_formula_weight         1073.01
_chemical_name_common            99357
_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                90.733(3)
_cell_angle_beta                 100.912(2)
_cell_angle_gamma                113.307(2)
_cell_formula_units_Z            2
_cell_length_a                   13.685(2)
_cell_length_b                   13.686(2)
_cell_length_c                   14.975(2)
_cell_measurement_reflns_used    5474
_cell_measurement_temperature    173(2)
_cell_volume                     2517.3(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14809
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8767
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                6418
_reflns_number_total             8767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207062fsup1.cif
_cod_data_source_block           99357
_cod_original_cell_volume        2517.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111248