Composition Space Diagrams for Mixed Transition Metal Oxide Fluorides
Alexander J. Norquist; Kevin R. Heier; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 37 (1998) 6495–6501; doi:10.1021/ic9807238

data_4323218
_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 Diagrams for Mixed Transition Metal Oxide Fluorides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6495
_journal_page_last               6501
_journal_paper_doi               10.1021/ic9807238
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'hydro(solvato)thermal synthesis'
_chemical_formula_moiety         'C20 H20 Cu F5 N4 O Ta'
_chemical_formula_sum            'C20 H20 Cu F5 N4 O Ta'
_chemical_formula_weight         671.89
_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             1998-02-26
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 97.73(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.541(3)
_cell_length_b                   13.547(6)
_cell_length_c                   16.04(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2269.7(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       Cad4
_diffrn_measurement_method       \w-\q
_diffrn_orient_matrix_UB_11      -0.06983
_diffrn_orient_matrix_UB_12      0.05047
_diffrn_orient_matrix_UB_13      -0.00569
_diffrn_orient_matrix_UB_21      0.06064
_diffrn_orient_matrix_UB_22      0.05017
_diffrn_orient_matrix_UB_23      -0.01766
_diffrn_orient_matrix_UB_31      -0.02471
_diffrn_orient_matrix_UB_32      -0.01958
_diffrn_orient_matrix_UB_33      -0.06010
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.658
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2169
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        -1.27
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.806
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      1.939(4)
_exptl_crystal_density_method    'floatation pycnometry'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292.00
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.00000006(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.267
_refine_ls_goodness_of_fit_obs   1.267
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_obs          0.0216
_refine_ls_shift/esd_max         0.0390
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0206
_refine_ls_wR_factor_obs         0.0206
_reflns_number_observed          1516
_reflns_number_total             2094
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic9807238_1.cif
_cod_data_source_block           Cu(NC5H5)4TaOF5-IC9807238
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2270.2319
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C20 H20 Cu F5 N4 O Ta '
_cod_database_code               4323218