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_7111249
_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         'C16 H32 O7 K, C42 H30 Nb'
_chemical_formula_sum            'C58 H62 K Nb O7'
_chemical_formula_weight         1003.09
_chemical_name_common            00120
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.078(2)
_cell_length_b                   11.7341(7)
_cell_length_c                   16.4872(9)
_cell_measurement_reflns_used    7282
_cell_measurement_temperature    173(2)
_cell_volume                     4851.7(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-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29977
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.847773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4199
_reflns_number_total             5846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207062fsup1.cif
_cod_data_source_block           00120
_cod_original_cell_volume        4851.6(5)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7111249