Composition Space of the (CdO, 0.5Nb2O5)/(HF)x.Pyridine/H2O System. Structure and Synthesis of CdNb(py)4OF5
P. Shiv Halasymani; Kevin R. Heier; Alexander J. Norquist; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 37 (1998) 369–371; doi:10.1021/ic971224u

data_4322626
_publ_contact_author
;
Poeppelmeier, Kenneth R.
Department of Chemistry
Northwestern University
Evanston, Illinois 60208-3113
;
_publ_contact_author_email       krp@nwu.edu
_publ_contact_author_fax         '(847) 491-7713'
_publ_contact_author_phone       '(847) 491-3505'
_publ_section_title
;
 Composition Space of the (CdO, 0.5Nb2O5)/(HF)x.Pyridine/H2O System.
 Structure and Synthesis of CdNb(py)4OF5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              369
_journal_page_last               371
_journal_paper_doi               10.1021/ic971224u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C20 H20 Cd F5 N4 Nb O '
_chemical_formula_sum            'C20 H20 Cd F5 N4 Nb O'
_chemical_formula_weight         632.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri Jul 18 09:48:59 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.11(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.993(1)
_cell_length_b                   10.733(1)
_cell_length_c                   16.878(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      11.0
_cell_volume                     2335.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/theta scans'
_diffrn_orient_matrix_UB_11      -0.02130
_diffrn_orient_matrix_UB_12      0.08924
_diffrn_orient_matrix_UB_13      -0.00705
_diffrn_orient_matrix_UB_21      -0.01784
_diffrn_orient_matrix_UB_22      -0.01408
_diffrn_orient_matrix_UB_23      -0.05866
_diffrn_orient_matrix_UB_31      -0.07242
_diffrn_orient_matrix_UB_32      -0.02275
_diffrn_orient_matrix_UB_33      0.00861
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4534
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -2.09
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      1.78(2)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       platey
_exptl_crystal_F_000             1240.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       2.19778
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.093
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0258
_refine_ls_shift/esd_max         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0306
_reflns_number_observed          3685
_reflns_number_total             2163
_reflns_observed_criterion       3.00
_cod_data_source_file            ic971224u.cif
_cod_data_source_block           S72-IC971224U
_cod_original_cell_volume        2335.6(4)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C20 H20 Cd F5 N4 Nb O '
_cod_database_code               4322626