The first organically templated thorium compounds, [C4N2H12]0.5[ThF5] and [C5N2H14][ThF6]×0.5H2O
Kim, Jong-Young; Norquist, Alexander J.; O'Hare, Dermot; Chemical Communications  (2002) 2198–2199; doi:10.1039/b206749h

data_7114466
_publ_section_title
;
 The first organically templated thorium compounds, [C4N2H12]0.5[ThF5] and
 [C5N2H14][ThF6]\\times 0.5H2O
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2198
_journal_page_last               2199
_journal_paper_doi               10.1039/b206749h
_journal_year                    2002
_chemical_compound_source        ?
_chemical_formula_moiety         ' C5 H14 F6 N2 O0.50 Th1 '
_chemical_formula_sum            'C5 H14 F6 N2 O0.5 Th'
_chemical_formula_weight         456.21
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_audit_creation_date             02-12-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8048(2)
_cell_length_b                   17.6478(6)
_cell_length_c                   17.7611(7)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2132.93(13)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution
; 
SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4797
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.039
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1585.162
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       18.9(35)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8380
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1683
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000128
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
11.9     17.8     10.2     3.88     1.13    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0739
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1683
_reflns_number_total             2423
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b206749h.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic ' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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 
;
_cod_original_cell_volume        2132.9
_cod_original_sg_symbol_H-M      'P c n b '
_cod_original_formula_sum        ' C5 H14 F6 N2 O0.50 Th1 '
_cod_database_code               7114466