Poly[tetramethylammonium [nitratouranyl-μ~3~-selenito]]
Liu, Dong-Sheng; Huang, Gan-Sheng; Luo, Qiu-Yan; Xu, Ya-Ping; Li, Xin-Fa; Acta Crystallographica Section E 62 (2006) m1584–m1585; doi:10.1107/S1600536806022045

data_2209637
_publ_section_title
;
 Poly[tetramethylammonium [nitratouranyl-\m~3~-selenito]]
;
_journal_coeditor_code           RZ2040
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1584
_journal_page_last               m1585
_journal_paper_doi               10.1107/S1600536806022045
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N) [U (N O3) O2 (Se O3)]'
_chemical_formula_moiety         'C4 H12 N +, N1 O8 Se U -'
_chemical_formula_sum            'C4 H12 N2 O8 Se U'
_chemical_formula_weight         533.15
_chemical_name_systematic
;
Poly[tetrametheylammonium [nitratouranyl-\m~3~-selenito]]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.618(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.888(3)
_cell_length_b                   6.9501(8)
_cell_length_c                   8.3495(10)
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2709
_cell_measurement_theta_min      2.4610
_cell_volume                     1258.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5627
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.811
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow--green
_exptl_crystal_density_diffrn    2.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.606
_refine_diff_density_min         -2.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1466
_reflns_number_total             1669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1259.0(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2209637
_cod_database_fobs_code          2209637