Oxyanion clusters with antielectrostatic hydrogen bonding (AEHB) in tetraalkylammonium hypodiphosphates
Emami, Marzieh; Ślepokura, Katarzyna Anna; Trzebiatowska, Monika; Noshiranzadeh, Nader; Kinzhybalo, Vasyl; CrystEngComm 20 (2018) 5209–; doi:10.1039/C8CE00880A

data_7231202
_publ_section_title
;
 Oxyanion clusters with antielectrostatic hydrogen bonding (AEHB) in
 tetraalkylammonium hypodiphosphates
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/C8CE00880A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '[(C8 H20 N), Cl], 0.5(H4 O6 P2), 3(H2 O)'
_chemical_formula_sum            'C8 H28 Cl N O6 P'
_chemical_formula_weight         300.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                75.28(3)
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_cell_length_c                   12.892(4)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX, Onyx'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_number            8900
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         77.608
_diffrn_reflns_theta_min         3.560
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.313
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.651
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3233
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0597
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.2972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2893
_reflns_number_total             3233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00880a2.cif
_cod_data_source_block           6_hyptet13
_cod_depositor_comments
'Adding full bibliography for 7231199--7231204.cif.'
_cod_database_code               7231202
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.288
_shelx_estimated_absorpt_t_max   0.733
_shelx_res_checksum              53620