(Ethanol-<i>O</i>)tris(nitrato-<i>O</i>,<i>O</i>')bis(triphenylphosphine oxide-<i>O</i>)cerium(III)
Levason, William; Newman, Elizabeth H.; Webster, Michael; Acta Crystallographica Section C 56 (2000) 1308–1309; doi:10.1107/S0108270100010842

data_2011518
_publ_section_title
;
 (Ethanol-<i>O</i>)tris(nitrato-<i>O</i>,<i>O</i>')bis(triphenylphosphine
 oxide-<i>O</i>)cerium(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1308
_journal_page_last               1309
_journal_paper_doi               10.1107/S0108270100010842
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ce(NO3 )3 (C2 H6 O) (C18 H15 OP)2 ]'
_chemical_formula_moiety         'C38 H36 Ce N3 O12 P2'
_chemical_formula_sum            'C38 H36 Ce N3 O12 P2'
_chemical_formula_weight         928.76
_chemical_name_systematic
;
 Tris(nitrato-O,O')bis(triphenylphosphineoxide-O)(ethanol-O)-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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.667(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.202(2)
_cell_length_b                   10.9235(18)
_cell_length_c                   22.3209(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      11.8
_cell_volume                     4038.4(9)
_computing_cell_refinement       'MSC/AFC7S Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC7S Diffractometer Control Software (Molecular
Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device_type  'Rigaku AFC7S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0575
_diffrn_reflns_av_sigmaI/netI    .0463
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  .826
_exptl_absorpt_correction_T_min  .587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi-scan. (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .440
_refine_diff_density_min         -.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          .0541
_refine_ls_R_factor_gt           .0313
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0914
_reflns_number_gt                5317
_reflns_number_total             7102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011518
_cod_database_fobs_code          2011518