Tris(acetylacetonato)(1,10-phenanthroline)cerium(III) and Tris(acetylacetonato)(1,10-phenanthroline)praseodymium(III)
Christidis, Panayiotis C.; Tossidis, Ioannis A.; Paschalidis, Damianos G.; Tzavellas, Leandros C.; Acta Crystallographica Section C 54 (1998) 1233–1236; doi:10.1107/S0108270198003898

data_2007650
_publ_section_title
;
 Tris(acetylacetonato)(1,10-phenanthroline)cerium(III) and
 Tris(acetylacetonato)(1,10-phenanthroline)praseodymium(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1233
_journal_page_last               1236
_journal_paper_doi               10.1107/S0108270198003898
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ce(C5 H7 O2)3(C12 H8 N2)]'
_chemical_formula_moiety         'C27 H29 Ce1 N2 O6'
_chemical_formula_sum            'C27 H29 Ce N2 O6'
_chemical_formula_weight         617.65
_chemical_name_systematic
;
Tris(acetylacetonato)(1,10-phenanthroline)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           'from xtal archive file using CIFIO'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.009(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.9120(10)
_cell_length_b                   18.1880(10)
_cell_length_c                   17.8720(10)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.44
_cell_measurement_theta_min      12.54
_cell_volume                     5496.5(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1988a)'
_computing_data_reduction        'REDU4 (Stoe, 1988c)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 19??)'
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'xtal SIMPEL (Hall et al., 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 Modernized Philips PW1100
;
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9702
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   'psi-scan (EMPIR; Stoe, 1988b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method
;
 flotation in a mixture CCl~4~--cyclohexane
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.6
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.490
_refine_ls_goodness_of_fit_obs   1.835
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .105
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .046
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          5607
_reflns_number_total             9702
_reflns_observed_criterion       'refl observed if F > 4\s(F)'
_cod_data_source_file            na1347.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H29 Ce1 N2 O6'
_cod_database_code               2007650