(Bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis(η^5^-pentamethylcyclopentadienyl)(trifluoromethanesulfonato-κ<i>O</i>)cerium(III)
Daniel Kazhdan; Wayne A. Chomitz; William H. Harman; Trisha M. Hoette; Cheol-Hwan Park; Acta Crystallographica Section E 63 (2007) m1656–m1656; doi:10.1107/S1600536807022209

data_2213724
_publ_section_title
(Bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis(\h^5^-pentamethylcyclopentadienyl)(trifluoromethanesulfonato-\k<i>O</i>)cerium(III)
_journal_coeditor_code           CI2372
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1656
_journal_page_last               m1656
_journal_paper_doi               10.1107/S1600536807022209
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce (C F3 O3 S1) (C10 H15)2 (C10 H8 N2)]'
_chemical_formula_moiety
'[Ce(C~10~H~15~)~2~(C~10~H~8~N~2~)(CF~3~SO~3~)]'
_chemical_formula_sum            'C31 H38 Ce F3 N2 O3 S'
_chemical_formula_weight         715.83
_chemical_melting_point          484.0(10)
_chemical_name_systematic
;
(Bipyridyl-\k^2^N,N')bis(\h^5^-pentamethylcyclopentadienyl)
(trifluoromethanesulfonato-\kO)cerium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.938(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1620(10)
_cell_length_b                   15.377(2)
_cell_length_c                   16.1320(10)
_cell_measurement_reflns_used    4314
_cell_measurement_temperature    140.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.5
_cell_volume                     3016.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2001)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement
;
TEXSAN (Molecular Structure Corporation, 1998)
;
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.9474
_diffrn_measured_fraction_theta_max 0.9474
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13359
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003; Blessing, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1452.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4860
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0471
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                3297
_reflns_number_total             4860
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            ci2372.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '483-485' was changed to '484.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '483-485' was changed to '484.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3016.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H38 Ce F3 N2 O3 S '
_cod_database_code               2213724
_cod_database_fobs_code          2213724