Tricaesium citrate monohydrate, Cs~3~C~6~H~5~O~7~·H~2~O: crystal structure and DFT comparison
Rammohan, Alagappa; Sarjeant, Amy A.; Kaduk, James A.; Acta Crystallographica Section E 73 (2017) 520–523; doi:10.1107/S205698901700367X

data_2242078
_publ_section_title
;
 Tricaesium citrate monohydrate, Cs~3~C~6~H~5~O~7~&#x00B7;H~2~O: crystal
 structure and DFT comparison
;
_journal_coeditor_code           VN2126
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              520
_journal_page_last               523
_journal_paper_doi               10.1107/S205698901700367X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '3Cs +, C6 H5 O7 3-, H2 O1'
_chemical_formula_moiety         '3(Cs +), C6 H5 O7 3-, H2 O1'
_chemical_formula_sum            'C6 H7 Cs3 O8'
_chemical_formula_weight         605.85
_chemical_name_common            'tricaesium citrate monohydrate'
_chemical_name_systematic        'Tricaesium citrate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
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_cell_angle_beta                 97.000(2)
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_cell_length_c                   13.8043(5)
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SAINT (Bruker, 2008)
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APEX2 (Bruker, 2008)
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SAINT (Bruker, 2008)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015)
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XM (Sheldrick, 2008)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
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_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_T_max  0.7471
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;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.277
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_refine_diff_density_max         1.414
_refine_diff_density_min         -1.192
_refine_ls_extinction_coef       0.00244(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0243
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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^)+(0.0103P)^2^+1.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                5701
_reflns_number_total             6191
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2242078
_shelx_estimated_absorpt_t_min   0.146
_shelx_estimated_absorpt_t_max   0.284
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