A Family of UO22±-5-Nitro-1,3-dicarboxylate Hybrid Materials: Structural Variation As a Function of pH and Structure Directing Species
Cantos, Paula M.; Cahill, Christopher L.; Crystal Growth & Design 14 (2014) 3044–; doi:10.1021/cg500304d

data_4510579
_publ_section_title
;
 A Family of UO22+--5-Nitro-1,3-dicarboxylate Hybrid Materials: Structural
 Variation As a Function of pH and Structure Directing Species
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3044
_journal_paper_doi               10.1021/cg500304d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H7 N O10 U'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_formula_units_Z            2
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.053
_cell_measurement_theta_min      5.225
_cell_volume                     609.38(18)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
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_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 1997)'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013, G. Sheldrick (1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0490
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_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.500
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_diffrn_reflns_theta_min         2.135
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.371
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G Sheldrick (1999)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.03
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_refine_diff_density_max         1.324
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3180
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500304d_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 4510579--4510582.cif.'
_cod_database_code               4510579
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