Synthesis of the Neutral (CuF(NC~5~H~5~)~4~)~2~NbOF~5~ Cluster
Norquist, Alexander J.; Welk, Margaret E.; Stern, Charlotte L.; Poeppelmeier, Kenneth R.; Chemistry of Materials 12 (2000) 1905–1909; doi:10.1021/cm0001354

data_4000020
_publ_section_title
;
 Synthesis of the Neutral (CuF(NC~5~H~5~)~4~)~2~NbOF~5~ Cluster
;
_journal_coden_ASTM              CMATEX
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1905
_journal_page_last               1909
_journal_paper_doi               10.1021/cm0001354
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C40 H43 Cu2 F8 N8 Nb O2'
_chemical_formula_weight         1039.82
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.691(1)
_cell_length_b                   24.691(1)
_cell_length_c                   14.556(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     8873.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Rigaku CCD'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.16071
_diffrn_reflns_av_sigmaI/netI    0.303
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40126
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4208.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.49
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.401
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     89
_refine_ls_number_reflns         806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          4.7600
_refine_ls_shift/su_mean         0.3417
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0420
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                806
_reflns_number_total             3060
_reflns_threshold_expression     I>2.00\s(I)
_cod_depositor_comments
;
Removing incorrect symmetry operators:

_cod_original_sg_symbol_H-M      'I 41/a c d '
_cod_original_formula_sum        'C40 H43 Cu2 F8 N8 Nb O2 '
_cod_database_code               4000020