Role of N-Donor Sterics on the Coordination Environment and Dimensionality of Uranyl Thiophenedicarboxylate Coordination Polymers
Thangavelu, Sonia G.; Butcher, Ray J.; Cahill, Christopher L.; Crystal Growth & Design 15 (2015) 3481–; doi:10.1021/acs.cgd.5b00549

data_4513175
_publ_section_title
;
 Role of N-Donor Sterics on the Coordination Environment and
 Dimensionality of Uranyl Thiophenedicarboxylate Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3481
_journal_paper_doi               10.1021/acs.cgd.5b00549
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C20.50 H14.75 N2 O6.38 S U0.75'
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_symmetry_space_group_name_Hall  '-P 1'
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_computing_cell_refinement       'SAINT, Bruker-AXS'
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_computing_publication_material  'WINGX (Farrugia, 2013)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.500
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_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2302
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+2.7587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12573
_reflns_number_total             23908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00549_si_002.cif
_cod_data_source_block           compound6
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513170--4513176.cif.
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_cod_original_cell_volume        4463.9(8)
_cod_original_formula_sum        'C20.50 H14.75 N2 O6.38 S U0.75'
_cod_database_code               4513175
_shelx_estimated_absorpt_t_min   0.398
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_shelxl_version_number           2013-4
_shelx_res_checksum              326
_shelx_hkl_checksum              19722