Cerous sodium nitrate monohydrate, Na~2~Ce(NO~3~)~5~·H~2~O
Audebrand, Nathalie; Louër, Daniel; Acta Crystallographica Section C 56 (2000) 913–915; doi:10.1107/S0108270100006211

data_2011217
_publ_section_title
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 Cerous sodium nitrate monohydrate, Na~2~Ce(NO~3~)~5~&#x00B7;H~2~O
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               915
_journal_paper_doi               10.1107/S0108270100006211
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na2 Ce (N O3)5 , H2 O'
_chemical_formula_moiety         'Na2 Ce (N O3)5 , H2 O'
_chemical_formula_sum            'Ce N5 Na2 O16'
_chemical_formula_weight         512.15
_chemical_name_common            'Cerous sodium nitrate monohydrate'
_chemical_name_systematic
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disodium cerium pentanitrate monohydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.657(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.387(5)
_cell_length_b                   7.9328(10)
_cell_length_c                   15.184(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.65
_cell_measurement_theta_min      7.98
_cell_volume                     2575.9(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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 .94
_diffrn_measured_fraction_theta_max .94
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7649
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        -1.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .860
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .13
_refine_diff_density_max         .869
_refine_diff_density_min         -1.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0237P)^2^+2.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                4530
_reflns_number_total             7469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1089.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0237P)^2^+2.1991P] 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^)+(0.0237P)^2^+2.1991P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2575.9(10)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               2011217
_cod_database_fobs_code          2011217