First example of a molecular Ce(iii) phosphonate: synthesis, structural characterization and catalytic activity of [Ce2{Ph3CPO2(OEt)}4(NO3)2(H2O)4], structural diversity of Ph3CPO3H2
Chandrasekhar, Vadapalli; Sasikumar, Palani; Dalton Transactions  (2008) 6475–6480; doi:10.1039/b807801g

data_7004473
_publ_section_title
;
 First example of a molecular Ce(iii) phosphonate: synthesis,
 structural characterization and catalytic activity of
 [Ce2{Ph3CPO2(OEt)}4(NO3)2(H2O)4], structural diversity of Ph3CPO3H2
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6475
_journal_page_last               6480
_journal_paper_doi               10.1039/b807801g
_journal_year                    2008
_chemical_formula_moiety         'C84 H88 Ce2 N2 O22 P4'
_chemical_formula_sum            'C84 H88 Ce2 N2 O22 P4'
_chemical_formula_weight         1881.68
_chemical_name_common            'metal phosphonate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           SHELXL-97
_cell_angle_alpha                64.601(17)
_cell_angle_beta                 68.103(16)
_cell_angle_gamma                89.089(18)
_cell_formula_units_Z            1
_cell_length_a                   11.7466(12)
_cell_length_b                   13.8798(14)
_cell_length_c                   15.5788(16)
_cell_measurement_reflns_used    3505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.25
_cell_volume                     2097.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11820
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.626
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8067
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+5.0708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                6686
_reflns_number_total             8067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807801g.txt
_cod_data_source_block           Ce
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_cell_volume        2097.3(4)
_cod_database_code               7004473