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_4322167
_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_compound_source        'hydro(solvato)thermal synthesis'
_chemical_formula_sum            'C20 H22 Cu F5 N6 O3 Ta'
_chemical_formula_weight         733.92
_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                 91.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4890(4)
_cell_length_b                   19.3320(8)
_cell_length_c                   13.1053(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2403.48(18)
_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
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Bruker Smart 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_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04120
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       12
_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            21649
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      2.003(1)
_exptl_crystal_description       NONE
_exptl_crystal_F_000             1420.00
_exptl_crystal_size_max          0.00
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_refine_diff_density_max         1.20
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.000000084(7)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.398
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_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         0.0220
_refine_ls_wR_factor_ref         0.0220
_reflns_number_gt                4922
_reflns_number_total             5893
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic990366g_2.cif
_cod_data_source_block           '_s01h_Cu(dpa)2TaOF5.2H2O'
_cod_original_cell_volume        2403.5(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C20 H22 Cu F5 N6 O3 Ta '
_cod_database_code               4322167