Cerium 3,5-Dinitrobenzoate Dihydrate
Tahir, M. N.; Ülkü, D.; Ünaleroglu, C.; Mövsümov, E. M.; Acta Crystallographica Section C 52 (1996) 1449–1451; doi:10.1107/S010827019600011X

data_2004973
_publ_section_title
;
 Cerium 3,5-Dinitrobenzoate Dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1449
_journal_page_last               1451
_journal_paper_doi               10.1107/S010827019600011X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C21 H9 Ce N6 O18 , 2H2 O'
_chemical_formula_sum            'C21 H13 Ce N6 O20'
_chemical_formula_weight         1618.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                64.34(2)
_cell_angle_beta                 70.61(1)
_cell_angle_gamma                82.90(1)
_cell_formula_units_Z            1
_cell_length_a                   9.531(1)
_cell_length_b                   12.120(1)
_cell_length_c                   14.327(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      8.44
_cell_volume                     1406.8(4)
_computing_data_collection       'CAD-4 EXPRESS Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN ORTEP (Johnson, 1965)'
_computing_publication_material  MolEN
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'MolEN SIMPEL'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5798
_diffrn_reflns_theta_max         26.32
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3264
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.00031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [1/\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3492
_reflns_number_total             5118
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1076.cif
_cod_data_source_block           fg1076a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1406.9(7)
_cod_database_code               2004973