Hydrogen bonding in the crystal structure of phurcalite, Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]·7H~2~O: single-crystal X-ray study and TORQUE calculations
Plášil, Jakub; Kiefer, Boris; Ghazisaeed, Seyedat; Philippo, Simon; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620005739

data_2108616
_publ_section_title
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 Hydrogen bonding in the crystal structure of phurcalite,
 Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]&#x00B7;7H~2~O: single-crystal X-ray study
 and TORQUE calculations
;
_journal_coeditor_code           YH5003SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620005739
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Ca2 H14 O23 P2 U3'
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_measurement_theta_max      29
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         3.18
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            yellow
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_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0412
_refine_ls_shift/su_mean         0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0000345744I^2^)
_refine_ls_weighting_scheme      sigma
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            yh5003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'U3 P2 O23 Ca2 H14'
_cod_database_code               2108616
_publcif_datablock.id            {8ace9db5-bbbf-493f-bfec-c2572bfd03d6}
_iucr_geom_hbonds_special_details
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_cod_database_fobs_code 2108616