Tetraaquatetrakis(trimethylphosphine oxide-κ<i>O</i>)cerium(III) trichloride trihydrate
Hill, Nicholas J.; Leung, Lai-Shi; Levason, William; Webster, Michael; Acta Crystallographica Section C 58 (2002) m295–m296; doi:10.1107/S0108270102004766

data_2012720
_publ_section_title
;
 Tetraaquatetrakis(trimethylphosphine oxide-\k<i>O</i>)cerium(III)
 trichloride trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m295
_journal_page_last               m296
_journal_paper_doi               10.1107/S0108270102004766
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ce (C3 H9 O P)4 (H2 O)4] Cl3 , 3H2 O'
_chemical_formula_moiety         'C12 H44 Ce O8 P4 3+ , 3Cl - , 3H2 O'
_chemical_formula_sum            'C12 H50 Ce Cl3 O11 P4'
_chemical_formula_weight         740.87
_chemical_name_systematic
;
Tetraaquatetrakis(trimethylphosphine oxide-\kO)cerium(III) trichloride
trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 + template + hand edit'
_cell_angle_alpha                70.406(10)
_cell_angle_beta                 82.483(10)
_cell_angle_gamma                74.161(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2753(10)
_cell_length_b                   11.1003(10)
_cell_length_c                   15.6822(15)
_cell_measurement_reflns_used    12600
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1619.6(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18262
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0184P)^2^+0.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                4908
_reflns_number_total             5444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1541.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012720
_cod_database_fobs_code          2012720