[(C2H5)4N][U2O4(HCOO)5], an Ammonium Uranyl Formate Framework Showing Para- to Ferro-Electric Transition: Synthesis, Structures, and Properties.
Zhu, Qianqian; Shang, Ran; Chen, Sa; Liu, Chunli; Wang, Zheming; Gao, Song; Inorganic chemistry 53 (2014) 8708–8716; doi:10.1021/ic501336x

data_4340537
_publ_section_title
;
 [(C2H5)4N][U2O4(HCOO)5], an Ammonium Uranyl Formate Framework Showing
 Para- to Ferro-Electric Transition: Synthesis, Structures, and
 Properties.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8708
_journal_page_last               8716
_journal_paper_doi               10.1021/ic501336x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C13 H25 N O14 U2'
_chemical_formula_weight         895.40
_chemical_name_systematic
; 
 ? 
;
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_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15494
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.324
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.892
_refine_diff_density_min         -2.284
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0867P)^2^+35.5048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3658
_reflns_number_total             4102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501336x_si_002.cif
_cod_data_source_block           1-180K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340535--4340537.cif.
;
_cod_original_cell_volume        1219.47(17)
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               4340537