Crystal structures of two formamidinium hexa-fluorido-phosphate salts, one with batch-dependent disorder.
Neary, Michelle C.; Corfield, Peter W. R.; Parkin, Sean R.; Saba, Shahrokh; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 88–93; doi:10.1107/S2056989023010848

data_2022988
_publ_section_title
;
 Crystal structures of two formamidinium hexa-fluorido-phosphate salts,
 one with batch-dependent disorder.
;
_journal_coeditor_code           WM5706
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              88
_journal_page_last               93
_journal_paper_doi               10.1107/S2056989023010848
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C5 H11 N2 O +, P F6 -'
_chemical_formula_moiety         'C5 H11 N2 O +, F6 P -'
_chemical_formula_sum            'C5 H11 F6 N2 O P'
_chemical_formula_weight         260.13
_chemical_name_systematic
;
Morpholinoformamidinium hexafluorophosphate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     dual
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4638(3)
_cell_length_b                   13.4495(4)
_cell_length_c                   13.7340(4)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.6
_cell_measurement_theta_min      4.23
_cell_volume                     1932.83(10)
_computing_cell_refinement
;
SAINT (Bruker, 2022)
;
_computing_data_collection
;
APEX4 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT (Bruker, 2022)
;
_computing_molecular_graphics
;
<i>XP</i> in <i>SHELXTL</i> (Sheldrick, 2008) and WinGX (Farrugia,
2012)
;
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;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
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;
SHELXL (Sheldrick, 2015b)
;
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;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III area detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0209
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.590
_diffrn_reflns_theta_min         6.253
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.281
_refine_ls_extinction_coef       0.00052(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     165
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0373P)^2^+0.5170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                1923
_reflns_number_total             1969
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022988--2022990.cif.'
_cod_database_code               2022988
_cod_database_fobs_code          2022988
_shelx_estimated_absorpt_t_min   0.448
_shelx_estimated_absorpt_t_max   0.827
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