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_2007651
_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          '[Pr(C5 H7 O2)3(C12 H8 N2)]'
_chemical_formula_moiety         'C27 H29 N2 O6 Pr1'
_chemical_formula_structural     '[Pr(C5 H7 O2)3(C12 H8 N2)]'
_chemical_formula_sum            'C27 H29 N2 O6 Pr'
_chemical_formula_weight         618.45
_chemical_name_systematic
;
Tris(acetylacetonato)(1,10-phenanthroline)praseodymium(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                 99.390(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.5150(10)
_cell_length_b                   21.086(9)
_cell_length_c                   14.978(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      15.14
_cell_volume                     2964.8(14)
_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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5233
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   'psi-scan (EMPIR; Stoe & Cie, 1988b)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method
;
 flotation in a mixture CCl~4~--cyclohexane
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .766
_refine_diff_density_min         -.931
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .912
_refine_ls_goodness_of_fit_obs   .972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         .0084
_refine_ls_shift/esd_mean        .0020
_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         .051
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          3742
_reflns_number_total             5233
_reflns_observed_criterion       'refl observed if F > 4\s(F)'
_cod_data_source_file            na1347.cif
_cod_data_source_block           2
_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_cell_volume        2965.0(10)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H29 N2 O6 Pr1'
_cod_database_code               2007651