Bis[<i>N</i>-benzoyl-<i>N</i>'-(2-pyridylmethylene)hydrazine]trinitratocerium(III) acetone dihydrate
Christidis, Panayiotis C.; Tossidis, Ioannis A.; Paschalidis, Damianos G.; Acta Crystallographica Section C 55 (1999) 707–710; doi:10.1107/S0108270199000438

data_2008462
_publ_section_title
;Bis[<i>N</i>-benzoyl-<i>N</i>'-(2-pyridylmethylene)hydrazine]trinitratocerium(III)
 acetone dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              707
_journal_page_last               710
_journal_paper_doi               10.1107/S0108270199000438
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Ce (NO3 )3 (C13 H11 N3 O)2 ], C3 H6 O, 2H2 O'
_chemical_formula_moiety         'C26 H22 Ce N9 O11 ,C3 H6 O, 2H2 O'
_chemical_formula_sum            'C29 H32 Ce N9 O14'
_chemical_formula_weight         870.76
_chemical_name_systematic
;
 Trinitrato-bis[N-(2-pyridinylmethylene)-N'-benzoyl-hydrazino]cerium(III)
 acetone dihydrate
;
_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           'manual editing of SHELXL-97 output CIF file'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.188(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6342(19)
_cell_length_b                   11.1941(8)
_cell_length_c                   34.734(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      15.05
_cell_volume                     7152.3(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Upgraded Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13582
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        14
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1988c)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    'flotation in CCl~4~/CHCl~3~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.935
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                7456
_reflns_number_total             12484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1012.cif
_cod_data_source_block           ce186
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0674P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008462
_cod_database_fobs_code          2008462