An Ionic Liquid-Mediated Route to Cerium(III) Bromide Solvates
Kalyan V. Vasudevan; Nickolaus A. Smith; Brian L. Scott; Edward A. McKigney; Michael W. Blair; John C. Gordon; Ross E. Muenchausen; Inorganic Chemistry 50 (2011) 4627–4631; doi:10.1021/ic200353s

data_4325103
_publ_section_title
;
 An Ionic Liquid-Mediated Route to Cerium(III) Bromide Solvates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4627
_journal_page_last               4631
_journal_paper_doi               10.1021/ic200353s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C20 H20 Br3 Ce N4'
_chemical_formula_weight         696.25
_chemical_name_systematic
; 
 ? 
;
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_cell_length_b                   17.2768(11)
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_cell_measurement_temperature    140(1)
_cell_volume                     9633.8(11)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.4924
_exptl_absorpt_correction_T_min  0.3399
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_exptl_absorpt_process_details   'SADABS v. 1 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
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_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                6455
_reflns_number_total             8954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200353s_si_004.cif
_cod_data_source_block           apx1164
_cod_original_cell_volume        9633.7(11)
_cod_database_code               4325103