Evidence for Nonpolar Alignment of [NbOF5]2-Anions in Cd(pyridine)4NbOF5Chains
Guillory, Paulette C. R.; Kirsch, Janet E.; Izumi, Heather K.; Stern, Charlotte L.; Poeppelmeier, Kenneth R.; Crystal Growth & Design 6 (2006) 382–; doi:10.1021/cg050331t

data_4504581
_publ_section_title
;
 Evidence for Nonpolar Alignment of [NbOF5]2-Anions in
 Cd(pyridine)4NbOF5Chains
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              382
_journal_paper_doi               10.1021/cg050331t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C20 H20 Cd F5 N4 Nb O'
_chemical_formula_weight         632.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.569(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0965(12)
_cell_length_b                   16.3530(14)
_cell_length_c                   10.4380(9)
_cell_measurement_temperature    153(2)
_cell_volume                     2394.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22252
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.423
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                3886
_reflns_number_total             5863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050331tsi20050713_124300.cif
_cod_data_source_block           s42m
_cod_database_code               4504581