Cu(C10H9N3)2MOF5.2H2O (M = Nb, Ta): Aligned [MOF5]2- Oxide Fluoride Anions
Alexander J. Norquist; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 38 (1999) 3448–3449; doi:10.1021/ic990366g

data_4322166
_publ_section_title
;
 Cu(C10H9N3)2MOF5.2H2O (M = Nb, Ta): Aligned [MOF5]2- Oxide Fluoride
 Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3448
_journal_page_last               3449
_journal_paper_doi               10.1021/ic990366g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C20 H22 Cu F5 N6 Nb O3 '
_chemical_formula_sum            'C20 H22 Cu F5 N6 Nb O3'
_chemical_formula_weight         645.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.1550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4720(4)
_cell_length_b                   19.3027(8)
_cell_length_c                   13.0634(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2387.96(17)
_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)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      153(1)
_diffrn_measurement_device       'Rigaku CCD'
_diffrn_measurement_method       \w-2\q
_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  0.02055
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15390
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      1.779(2)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.000000206(12)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.002
_refine_ls_goodness_of_fit_ref   2.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0250
_refine_ls_wR_factor_ref         0.0250
_reflns_number_gt                4708
_reflns_number_total             5803
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic990366g_1.cif
_cod_data_source_block           '_s88g_Cu(dpa)2NbOF5.2H2O'
_cod_original_cell_volume        2388.0(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C20 H22 Cu F5 N6 Nb O3 '
_cod_database_code               4322166