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_4323219
_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_formula_sum            'C20 H24 Cu F6 N4 O2 Ti'
_chemical_formula_weight         577.87
_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'
_cell_angle_alpha                90
_cell_angle_beta                 109.9(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.77(2)
_cell_length_b                   12.05(1)
_cell_length_c                   17.79(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    426.2
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      9.6
_cell_volume                     2574(5)
_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      426.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       \w-\q
_diffrn_orient_matrix_UB_11      0.03650
_diffrn_orient_matrix_UB_12      -0.07425
_diffrn_orient_matrix_UB_13      0.00412
_diffrn_orient_matrix_UB_21      0.07166
_diffrn_orient_matrix_UB_22      0.03233
_diffrn_orient_matrix_UB_23      0.03600
_diffrn_orient_matrix_UB_31      -0.02176
_diffrn_orient_matrix_UB_32      -0.01818
_diffrn_orient_matrix_UB_33      0.04756
_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  0.04652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2322
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.47
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.34
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.000000072
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.152
_refine_ls_goodness_of_fit_obs   1.938
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0671
_refine_ls_shift/esd_max         0.6840
_refine_ls_shift/esd_mean        0.0640
_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         0.0602
_refine_ls_wR_factor_obs         0.0541
_reflns_number_observed          1135
_reflns_number_total             2266
_reflns_observed_criterion       >2.50\s(I)
_cod_data_source_file            ic9807238_2.cif
_cod_data_source_block           Cu(NC5H5)4TiF6.3H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

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        2573(4)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C20 H24 Cu F6 N4 O2 Ti '
_cod_database_code               4323219